(1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane

C37H28O2P2 — CID 10721691

IUPAC(1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2cccc3c2-c2c(cccc2P(c2ccccc2)c2ccccc2)OCO3)cc1
InChIInChI=1S/C37H28O2P2/c1-5-15-28(16-6-1)40(29-17-7-2-8-18-29)34-25-13-23-32-36(34)37-33(39-27-38-32)24-14-26-35(37)41(30-19-9-3-10-20-30)31-21-11-4-12-22-31/h1-26H,27H2
InChIKeyMPAZTSPCGPGQNK-UHFFFAOYSA-N
MW566.58 g/mol
LogP6.60
Rot. Bonds6

About (1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane

(1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane (PubChem CID 10721691) has the molecular formula C37H28O2P2 and a molecular weight of 566.58 g/mol. Its IUPAC name is (1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane.

Molecular Properties

Compound Name(1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane
PubChem CID10721691
Molecular FormulaC37H28O2P2
Molecular Weight566.58 g/mol
Exact Mass566.16
IUPAC Name(1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2cccc3c2-c2c(cccc2P(c2ccccc2)c2ccccc2)OCO3)cc1
InChIInChI=1S/C37H28O2P2/c1-5-15-28(16-6-1)40(29-17-7-2-8-18-29)34-25-13-23-32-36(34)37-33(39-27-38-32)24-14-26-35(37)41(30-19-9-3-10-20-30)31-21-11-4-12-22-31/h1-26H,27H2
InChIKeyMPAZTSPCGPGQNK-UHFFFAOYSA-N
XLogP6.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane?
The IUPAC name of (1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane (CID 10721691) is (1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane.
What is the SMILES notation for (1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane?
The canonical SMILES for (1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane is c1ccc(P(c2ccccc2)c2cccc3c2-c2c(cccc2P(c2ccccc2)c2ccccc2)OCO3)cc1.
What is the InChIKey of (1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane?
The InChIKey is MPAZTSPCGPGQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O2P2/c1-5-15-28(16-6-1)40(29-17-7-2-8-18-29)34-25-13-23-32-36(34)37-33(39-27-38-32)24-14-26-35(37)41(30-19-9-3-10-20-30)31-21-11-4-12-22-31/h1-26H,27H2.
What are the key properties of (1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane?
(1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane has a molecular weight of 566.58 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane is sourced from PubChem (CID 10721691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).