(12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane

C35H26O2P2 — CID 635885

IUPAC(12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccc3ccc(P(c4ccccc4)c4ccccc4)c4c3c2OCO4)cc1
InChIInChI=1S/C35H26O2P2/c1-5-13-27(14-6-1)38(28-15-7-2-8-16-28)31-23-21-26-22-24-32(35-33(26)34(31)36-25-37-35)39(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,25H2
InChIKeyLPQXZFVUKHZPEM-UHFFFAOYSA-N
MW540.54 g/mol
LogP6.08
Rot. Bonds6

About (12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane

(12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane (PubChem CID 635885) has the molecular formula C35H26O2P2 and a molecular weight of 540.54 g/mol. Its IUPAC name is (12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane.

Molecular Properties

Compound Name(12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane
PubChem CID635885
Molecular FormulaC35H26O2P2
Molecular Weight540.54 g/mol
Exact Mass540.14
IUPAC Name(12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccc3ccc(P(c4ccccc4)c4ccccc4)c4c3c2OCO4)cc1
InChIInChI=1S/C35H26O2P2/c1-5-13-27(14-6-1)38(28-15-7-2-8-16-28)31-23-21-26-22-24-32(35-33(26)34(31)36-25-37-35)39(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,25H2
InChIKeyLPQXZFVUKHZPEM-UHFFFAOYSA-N
XLogP6.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-diphenylphosphanyl-1,3-benzodioxol-5-yl)-diphenylphosphane
CID 18324341
(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
acetic acid;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;ruthenium
CID 71310596
(1-diphenylphosphanylbenzo[d][1,3]benzodioxepin-11-yl)-diphenylphosphane;[4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane;[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]-diphenylphosphane;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 157489097
bis([4-(5-diphenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]-diphenylphosphane);bis(N-methylmethanamine);ruthenium;bis(ruthenium(2+));dichloride;octahydrochloride
CID 175687646
diphenyl-[4-(5-phenylphosphanyl-1,3-benzodioxol-4-yl)-1,3-benzodioxol-5-yl]phosphane
CID 134839910
5-diphenylphosphanylphenanthrene-4-thiol
CID 118404150
perylen-3-yl(diphenyl)phosphane
CID 91193138
(2-diphenylphosphanylphenyl)-diphenylphosphane;titanium
CID 174974517
CID 16744161
CID 16744161
2-diphenylphosphanyl-8-phenylnaphthalen-1-ol
CID 171398165
carbanide;platinum(2+);bis(triphenylphosphane)
CID 11007152

Frequently Asked Questions

What is the IUPAC name of (12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane?
The IUPAC name of (12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane (CID 635885) is (12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane.
What is the SMILES notation for (12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane?
The canonical SMILES for (12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane is c1ccc(P(c2ccccc2)c2ccc3ccc(P(c4ccccc4)c4ccccc4)c4c3c2OCO4)cc1.
What is the InChIKey of (12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane?
The InChIKey is LPQXZFVUKHZPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O2P2/c1-5-13-27(14-6-1)38(28-15-7-2-8-16-28)31-23-21-26-22-24-32(35-33(26)34(31)36-25-37-35)39(29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H,25H2.
What are the key properties of (12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane?
(12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane has a molecular weight of 540.54 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12-diphenylphosphanyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-diphenylphosphane is sourced from PubChem (CID 635885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).