(10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium

C39H33OP2+ — CID 89282822

IUPAC(10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1cccc2c1Oc1c(cccc1P(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C39H33OP2/c1-42(34-22-10-4-11-23-34,35-24-12-5-13-25-35)37-27-15-17-31-29-28-30-16-14-26-36(38(30)40-39(31)37)41(32-18-6-2-7-19-32)33-20-8-3-9-21-33/h2-27H,28-29H2,1H3/q+1
InChIKeyLIWOLYHWVWJWHQ-UHFFFAOYSA-N
MW579.64 g/mol
LogP7.26
Rot. Bonds6

About (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium

(10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium (PubChem CID 89282822) has the molecular formula C39H33OP2+ and a molecular weight of 579.64 g/mol. Its IUPAC name is (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium.

Molecular Properties

Compound Name(10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium
PubChem CID89282822
Molecular FormulaC39H33OP2+
Molecular Weight579.64 g/mol
Exact Mass579.20
IUPAC Name(10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium
SMILESC[P+](c1ccccc1)(c1ccccc1)c1cccc2c1Oc1c(cccc1P(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C39H33OP2/c1-42(34-22-10-4-11-23-34,35-24-12-5-13-25-35)37-27-15-17-31-29-28-30-16-14-26-36(38(30)40-39(31)37)41(32-18-6-2-7-19-32)33-20-8-3-9-21-33/h2-27H,28-29H2,1H3/q+1
InChIKeyLIWOLYHWVWJWHQ-UHFFFAOYSA-N
XLogP7.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-diphenylphosphanyl-1-methyl-9H-xanthen-4-yl)-diphenylphosphane
CID 141077490
(5-diphenylphosphanyl-1,2-dimethyl-9H-xanthen-4-yl)-diphenylphosphane
CID 87058834
[2-(2-diphenylphosphanylbenzoyl)phenyl]-methyl-diphenylphosphanium
CID 88589569
(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;9H-xanthene
CID 88764905
[5-diphenylphosphanyl-9-methyl-9-(2-methylbutyl)xanthen-4-yl]-diphenylphosphane
CID 166647614
(19-diphenylphosphanyl-3-tricyclo[13.4.0.02,7]nonadeca-1(15),2(7),3,5,16,18-hexaenyl)-diphenylphosphane
CID 134992058
(20-diphenylphosphanyl-3-tricyclo[14.4.0.02,7]icosa-1(16),2(7),3,5,17,19-hexaenyl)-diphenylphosphane
CID 134992051
[(2Z)-2-[(2Z)-1-diphenylphosphanylpenta-2,4-dienylidene]-4,5,6,7-tetrahydro-3H-1-benzoxonin-11-yl]-diphenylphosphane
CID 143210396
methyl-[11-[methyl(diphenyl)phosphaniumyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-diphenylphosphanium
CID 134851634
[(1S)-13-diphenylphosphanyl-2,11-dioxa-20-thiatetracyclo[8.8.3.03,8.012,17]henicosa-3(8),4,6,12(17),13,15-hexaen-4-yl]-diphenylphosphane
CID 155148911
(2-diphenylphosphanylphenyl)-diphenylphosphane;titanium
CID 174974517
(6-diphenylphosphanyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-10-yl)-diphenylphosphane
CID 11039191

Frequently Asked Questions

What is the IUPAC name of (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium?
The IUPAC name of (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium (CID 89282822) is (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium.
What is the SMILES notation for (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium?
The canonical SMILES for (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium is C[P+](c1ccccc1)(c1ccccc1)c1cccc2c1Oc1c(cccc1P(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium?
The InChIKey is LIWOLYHWVWJWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33OP2/c1-42(34-22-10-4-11-23-34,35-24-12-5-13-25-35)37-27-15-17-31-29-28-30-16-14-26-36(38(30)40-39(31)37)41(32-18-6-2-7-19-32)33-20-8-3-9-21-33/h2-27H,28-29H2,1H3/q+1.
What are the key properties of (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium?
(10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium has a molecular weight of 579.64 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10-diphenylphosphanyl-5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-methyl-diphenylphosphanium is sourced from PubChem (CID 89282822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).