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Molecule
2-Butyl-3-[[2′-[1-(Triphenylmethyl)-1H-Tetrazol-5-Yl][1,1′-Biphenyl]-4-Yl]Methyl]-1,3-Diazaspiro[4.4]Non-1-En-4-One
CAS: 138402-10-5 · C44H42N6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138402-10-5
- Molecular Formula
- C44H42N6O
- Molecular Mass
- 670.86 g/mol
Identifiers
CAS Registry Number
138402-10-5
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI Key
IPEZQBALWLNRGH-UHFFFAOYSA-N
InChI
InChI=1S/C44H42N6O/c1-2-3-25-40-45-43(30-15-16-31-43)42(51)49(40)32-33-26-28-34(29-27-33)38-23-13-14-24-39(38)41-46-47-48-50(41)44(35-17-7-4-8-18-35,36-19-9-5-10-20-36)37-21-11-6-12-22-37/h4-14,17-24,26-29H,2-3,15-16,25,30-32H2,1H3
Names and Synonyms
- 2-Butyl-3-[[2′-[1-(Triphenylmethyl)-1H-Tetrazol-5-Yl][1,1′-Biphenyl]-4-Yl]Methyl]-1,3-Diazaspiro[4.4]Non-1-En-4-One Synonym
- 1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2′-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]- Synonym
- 2-Butyl-3-[[2′-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one Synonym
- 2-Butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 670.86 g/mol | CAS Common Chemistry |
| 670.8610000000002 g/mol | RDKit | |
| 670.861 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(=NC12CCCC2)CCCC)CC=3C=CC(=CC3)C=4C=CC=CC4C5=NN=NN5C(C=6C=CC=CC6)(C=7C=CC=CC7)C=8C=CC=CC8 | CAS Common Chemistry |
| InChI | InChI=1S/C44H42N6O/c1-2-3-25-40-45-43(30-15-16-31-43)42(51)49(40)32-33-26-28-34(29-27-33)38-23-13-14-24-39(38)41-46-47-48-50(41)44(35-17-7-4-8-18-35,36-19-9-5-10-20-36)37-21-11-6-12-22-37/h4-14,17-24,26-29H,2-3,15-16,25,30-32H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPEZQBALWLNRGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butyl-3-[[2′-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 76.27000000000001 Ų | RDKit |
| 76.27 Ų | RDKit | |
| 72.53 Ų | chempirical lib | |
| LogP | 9.091000000000003 | RDKit |
| 9.091 | RDKit | |
| Molar Refractivity | 202.00399999999937 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 670.3420099640001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 670.86 g/mol. Edit any field — others recompute live.
