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Molecule
Heme B
CAS: 14875-96-8 · C34H32FeN4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14875-96-8
- Molecular Formula
- C34H32FeN4O4
- Molecular Mass
- 616.50 g/mol
Identifiers
CAS Registry Number
14875-96-8
SMILES
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe+2]
InChI Key
KABFMIBPWCXCRK-ADOXYXQCSA-L
InChI
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13?,27-14?,28-15?,29-14-,30-15-,31-16-,32-16?;
Names and Synonyms
- Heme B Common Name
- Ferrate(2-), [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21,κN22,κN23,κN24]-, hydrogen (1:2), (SP-4-2)- Synonym
- Ferrate(2-), [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24]-, dihydrogen, (SP-4-2)- Synonym
- Protoporphyrin, iron complex Synonym
- Ferrate(2-), [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21,κN22,κN23,κN24]-, dihydrogen, (SP-4-2)- Synonym
- 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, iron complex Synonym
- 21H,23H-Porphine, ferrate(2-) deriv. Synonym
- Heme Synonym
- Protoheme Synonym
- Iron protoporphyrin Synonym
- Protoheme IX Synonym
- Iron(II) protoporphyrin IX Synonym
- 1,3,5,8-Tetramethyl-2,4-divinylporphine-6,7-dipropionic acid ferrous complex Synonym
- Ferroheme Synonym
- Reduced hematin Synonym
- [Dihydrogen 3,7,12,17-tetramethyl-8,13-divinyl-2,18-porphinedipropionato(2-)]iron Synonym
- Ferroprotoporphyrin IX Synonym
- Iron protoporphyrin IX Synonym
- Heme b Synonym
- Protoporphyrin IX, iron deriv. Synonym
- Hem Fe Synonym
- NSC 267100 Synonym
- Hydrogen [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21,κN22,κN23,κN24]ferrate (heme) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 616.50 g/mol | CAS Common Chemistry |
| 616.4990000000005 g/mol | RDKit | |
| 616.499 g/mol | RDKit | |
| 620.531 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Heme_B | CAS Common Chemistry |
| Canonical SMILES | [H+].O=C([O-])CCC=1C2=CC3=C(C(=C4C=C5C(C=C)=C(C=6C=C7C(C=C)=C(C8=CC(C1C)=[N]2[Fe+2]([N]56)([N-]78)[N-]43)C)C)C)CCC(=O)[O-] | CAS Common Chemistry |
| InChI | InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13?,27-14?,28-15?,29-14-,30-15-,31-16-,32-16?; | CAS Common Chemistry |
| InChI Key | InChIKey=KABFMIBPWCXCRK-ADOXYXQCSA-L | CAS Common Chemistry |
| Name | Heme | CAS Common Chemistry |
| Heme B | CAS Common Chemistry | |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 133.10000000000002 Ų | RDKit |
| 133.1 Ų | RDKit | |
| LogP | 6.100540000000006 | RDKit |
| 6.1005 | RDKit | |
| Molar Refractivity | 165.7134999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 616.1772930039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 616.50 g/mol. Edit any field — others recompute live.
