chempirical

C.I. Solvent orange 107

C142H152N6O15CAS 185766-20-52182.80 g/mol

Open in Covalent MOL file
OHOOHOHONOOHOHONNHOOOHNHOOOHNN
AlcoholAlkeneCarboxylic acid

Properties

Molecular formula
C142H152N6O15
Molar mass
2182.80 g/mol
Exact mass
2181.1316 Da
logP
30.72Crippen estimate
Polar surface area
349.9 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
40

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
185766-20-5
SMILES
CCC(C)(CCC1=CC(=C(C=C1)C)C=CC2=C(C(=CC=C2)C3=CC=CC=C3)C)C(=O)O.CC1=C(C=C(C=C1)CCC(C)(CO)C(=O)O)C=CC2=C(C(=CC=C2)C3=CC4=C(C=C3)N=C(O4)C)C.CC1=C(C=C(C=C1)CCC(C)(CO)C(=O)O)C=CC2=C(C(=CC=C2)C3=CC4=NN(C=C4C=C3)C)C.CC1=C(C=C(C=C1)CCC(C)(CO)C(=O)O)C=CC2=C(C(=CC=C2)C3=CN=CC=C3)C.CC1=C(C=C(C=C1)CCC(C)(CO)C(=O)O)C=CC2=C(C(=CC=C2)C3=NC=CN=C3)C
InChIKey
GJYORAABHDCELF-UHFFFAOYSA-N
InChI
InChI=1S/C30H32N2O3.C30H31NO4.C29H32O2.C27H29NO3.C26H28N2O3/c1-20-8-9-22(14-15-30(3,19-33)29(34)35)16-24(20)11-10-23-6-5-7-27(21(23)2)25-12-13-26-18-32(4)31-28(26)17-25;1-19-8-9-22(14-15-30(4,18-32)29(33)34)16-24(19)11-10-23-6-5-7-26(20(23)2)25-12-13-27-28(17-25)35-21(3)31-27;1-5-29(4,28(30)31)19-18-23-15-14-21(2)26(20-23)17-16-24-12-9-13-27(22(24)3)25-10-7-6-8-11-25;1-19-9-10-21(13-14-27(3,18-29)26(30)31)16-23(19)12-11-22-6-4-8-25(20(22)2)24-7-5-15-28-17-24;1-18-7-8-20(11-12-26(3,17-29)25(30)31)15-22(18)10-9-21-5-4-6-23(19(21)2)24-16-27-13-14-28-24/h5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35);5-13,16-17,32H,14-15,18H2,1-4H3,(H,33,34);6-17,20H,5,18-19H2,1-4H3,(H,30,31);4-12,15-17,29H,13-14,18H2,1-3H3,(H,30,31);4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Solvent orange 107
  • Macrolex orange R

Work with C.I. Solvent orange 107

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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