(1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol

C31H22Cl2O3 — CID 11145688

IUPAC(1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol
SMILESOC(C#C[C@@](O)(c1ccccc1)c1ccccc1Cl)C#C[C@@](O)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C31H22Cl2O3/c32-28-17-9-7-15-26(28)30(35,23-11-3-1-4-12-23)21-19-25(34)20-22-31(36,24-13-5-2-6-14-24)27-16-8-10-18-29(27)33/h1-18,25,34-36H/t30-,31-/m1/s1
InChIKeyNOPKRWQXLVUAPN-FIRIVFDPSA-N
MW513.42 g/mol
LogP5.53
Rot. Bonds4

About (1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol

(1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol (PubChem CID 11145688) has the molecular formula C31H22Cl2O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is (1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol.

Molecular Properties

Compound Name(1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol
PubChem CID11145688
Molecular FormulaC31H22Cl2O3
Molecular Weight513.42 g/mol
Exact Mass512.09
IUPAC Name(1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol
SMILESOC(C#C[C@@](O)(c1ccccc1)c1ccccc1Cl)C#C[C@@](O)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C31H22Cl2O3/c32-28-17-9-7-15-26(28)30(35,23-11-3-1-4-12-23)21-19-25(34)20-22-31(36,24-13-5-2-6-14-24)27-16-8-10-18-29(27)33/h1-18,25,34-36H/t30-,31-/m1/s1
InChIKeyNOPKRWQXLVUAPN-FIRIVFDPSA-N
XLogP5.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol
CID 102063537
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5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol
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(2R)-2-(2-chlorophenyl)-2-hydroxypropanenitrile
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2-chlorooxy-2-(2-chlorophenyl)-2-phenylacetic acid
CID 174409827

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol?
The IUPAC name of (1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol (CID 11145688) is (1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol.
What is the SMILES notation for (1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol?
The canonical SMILES for (1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol is OC(C#C[C@@](O)(c1ccccc1)c1ccccc1Cl)C#C[C@@](O)(c1ccccc1)c1ccccc1Cl.
What is the InChIKey of (1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol?
The InChIKey is NOPKRWQXLVUAPN-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H22Cl2O3/c32-28-17-9-7-15-26(28)30(35,23-11-3-1-4-12-23)21-19-25(34)20-22-31(36,24-13-5-2-6-14-24)27-16-8-10-18-29(27)33/h1-18,25,34-36H/t30-,31-/m1/s1.
What are the key properties of (1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol?
(1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol has a molecular weight of 513.42 g/mol, XLogP of 5.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol is sourced from PubChem (CID 11145688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).