(5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene

C31H29OP — CID 102091489

IUPAC(5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene
SMILESO=P(c1ccccc1)(c1ccccc1)[C@@H]1CCC=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C31H29OP/c32-33(28-19-9-3-10-20-28,29-21-11-4-12-22-29)31-23-13-18-27(25-14-5-1-6-15-25)24-30(31)26-16-7-2-8-17-26/h1-12,14-22,30-31H,13,23-24H2/t30-,31+/m0/s1
InChIKeyDLTPGJPMRBMZAQ-IOWSJCHKSA-N
MW448.55 g/mol
LogP7.42
Rot. Bonds5

About (5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene

(5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene (PubChem CID 102091489) has the molecular formula C31H29OP and a molecular weight of 448.55 g/mol. Its IUPAC name is (5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene.

Molecular Properties

Compound Name(5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene
PubChem CID102091489
Molecular FormulaC31H29OP
Molecular Weight448.55 g/mol
Exact Mass448.20
IUPAC Name(5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene
SMILESO=P(c1ccccc1)(c1ccccc1)[C@@H]1CCC=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C31H29OP/c32-33(28-19-9-3-10-20-28,29-21-11-4-12-22-29)31-23-13-18-27(25-14-5-1-6-15-25)24-30(31)26-16-7-2-8-17-26/h1-12,14-22,30-31H,13,23-24H2/t30-,31+/m0/s1
InChIKeyDLTPGJPMRBMZAQ-IOWSJCHKSA-N
XLogP7.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene?
The IUPAC name of (5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene (CID 102091489) is (5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene.
What is the SMILES notation for (5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene?
The canonical SMILES for (5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene is O=P(c1ccccc1)(c1ccccc1)[C@@H]1CCC=C(c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of (5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene?
The InChIKey is DLTPGJPMRBMZAQ-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H29OP/c32-33(28-19-9-3-10-20-28,29-21-11-4-12-22-29)31-23-13-18-27(25-14-5-1-6-15-25)24-30(31)26-16-7-2-8-17-26/h1-12,14-22,30-31H,13,23-24H2/t30-,31+/m0/s1.
What are the key properties of (5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene?
(5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene has a molecular weight of 448.55 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-diphenylphosphoryl-1,6-diphenylcycloheptene is sourced from PubChem (CID 102091489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).