[2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane

C37H32OP2 — CID 123699305

IUPAC[2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane
SMILESC1=CC(P(c2ccccc2)c2ccccc2)=C(Oc2ccccc2P(c2ccccc2)c2ccccc2)CCC1
InChIInChI=1S/C37H32OP2/c1-6-18-30(19-7-1)39(31-20-8-2-9-21-31)36-28-15-5-14-26-34(36)38-35-27-16-17-29-37(35)40(32-22-10-3-11-23-32)33-24-12-4-13-25-33/h1-4,6-13,15-25,27-29H,5,14,26H2
InChIKeyBZIIQAAAIJTWTC-UHFFFAOYSA-N
MW554.61 g/mol
LogP7.91
Rot. Bonds8

About [2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane

[2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane (PubChem CID 123699305) has the molecular formula C37H32OP2 and a molecular weight of 554.61 g/mol. Its IUPAC name is [2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane
PubChem CID123699305
Molecular FormulaC37H32OP2
Molecular Weight554.61 g/mol
Exact Mass554.19
IUPAC Name[2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane
SMILESC1=CC(P(c2ccccc2)c2ccccc2)=C(Oc2ccccc2P(c2ccccc2)c2ccccc2)CCC1
InChIInChI=1S/C37H32OP2/c1-6-18-30(19-7-1)39(31-20-8-2-9-21-31)36-28-15-5-14-26-34(36)38-35-27-16-17-29-37(35)40(32-22-10-3-11-23-32)33-24-12-4-13-25-33/h1-4,6-13,15-25,27-29H,5,14,26H2
InChIKeyBZIIQAAAIJTWTC-UHFFFAOYSA-N
XLogP7.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 57.91
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 [2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane?
The IUPAC name of [2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane (CID 123699305) is [2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane.
What is the SMILES notation for [2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane?
The canonical SMILES for [2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane is C1=CC(P(c2ccccc2)c2ccccc2)=C(Oc2ccccc2P(c2ccccc2)c2ccccc2)CCC1.
What is the InChIKey of [2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane?
The InChIKey is BZIIQAAAIJTWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32OP2/c1-6-18-30(19-7-1)39(31-20-8-2-9-21-31)36-28-15-5-14-26-34(36)38-35-27-16-17-29-37(35)40(32-22-10-3-11-23-32)33-24-12-4-13-25-33/h1-4,6-13,15-25,27-29H,5,14,26H2.
What are the key properties of [2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane?
[2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane has a molecular weight of 554.61 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-diphenylphosphanylcyclohepta-1,3-dien-1-yl)oxyphenyl]-diphenylphosphane is sourced from PubChem (CID 123699305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).