(13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene

C69H61O5P3 — CID 54322190

IUPAC(13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene
SMILESCc1cc2ccc1COCc1ccc(c(P(=O)(c3ccccc3)c3ccccc3)c1)COC2.c1ccc(P(c2ccccc2)c2cc3ccc2COCc2ccc(c(P(c4ccccc4)c4ccccc4)c2)COC3)cc1
InChIInChI=1S/C40H34O2P2.C29H27O3P/c1-5-13-35(14-6-1)43(36-15-7-2-8-16-36)39-25-31-21-23-33(39)29-41-28-32-22-24-34(30-42-27-31)40(26-32)44(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-22-16-23-12-14-25(22)20-31-19-24-13-15-26(21-32-18-23)29(17-24)33(30,27-8-4-2-5-9-27)28-10-6-3-7-11-28/h1-26H,27-30H2;2-17H,18-21H2,1H3
InChIKeySSKLVACOEAASSY-UHFFFAOYSA-N
MW1063.16 g/mol
LogP12.33
Rot. Bonds9

About (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene

(13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene (PubChem CID 54322190) has the molecular formula C69H61O5P3 and a molecular weight of 1063.16 g/mol. Its IUPAC name is (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene.

Molecular Properties

Compound Name(13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene
PubChem CID54322190
Molecular FormulaC69H61O5P3
Molecular Weight1063.16 g/mol
Exact Mass1062.37
IUPAC Name(13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene
SMILESCc1cc2ccc1COCc1ccc(c(P(=O)(c3ccccc3)c3ccccc3)c1)COC2.c1ccc(P(c2ccccc2)c2cc3ccc2COCc2ccc(c(P(c4ccccc4)c4ccccc4)c2)COC3)cc1
InChIInChI=1S/C40H34O2P2.C29H27O3P/c1-5-13-35(14-6-1)43(36-15-7-2-8-16-36)39-25-31-21-23-33(39)29-41-28-32-22-24-34(30-42-27-31)40(26-32)44(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-22-16-23-12-14-25(22)20-31-19-24-13-15-26(21-32-18-23)29(17-24)33(30,27-8-4-2-5-9-27)28-10-6-3-7-11-28/h1-26H,27-30H2;2-17H,18-21H2,1H3
InChIKeySSKLVACOEAASSY-UHFFFAOYSA-N
XLogP12.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.16
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene?
The IUPAC name of (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene (CID 54322190) is (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene.
What is the SMILES notation for (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene?
The canonical SMILES for (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene is Cc1cc2ccc1COCc1ccc(c(P(=O)(c3ccccc3)c3ccccc3)c1)COC2.c1ccc(P(c2ccccc2)c2cc3ccc2COCc2ccc(c(P(c4ccccc4)c4ccccc4)c2)COC3)cc1.
What is the InChIKey of (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene?
The InChIKey is SSKLVACOEAASSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O2P2.C29H27O3P/c1-5-13-35(14-6-1)43(36-15-7-2-8-16-36)39-25-31-21-23-33(39)29-41-28-32-22-24-34(30-42-27-31)40(26-32)44(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-22-16-23-12-14-25(22)20-31-19-24-13-15-26(21-32-18-23)29(17-24)33(30,27-8-4-2-5-9-27)28-10-6-3-7-11-28/h1-26H,27-30H2;2-17H,18-21H2,1H3.
What are the key properties of (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene?
(13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene has a molecular weight of 1063.16 g/mol, XLogP of 12.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13-diphenylphosphanyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaen-6-yl)-diphenylphosphane;6-diphenylphosphoryl-13-methyl-3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(14),5,7,12,15,17-hexaene is sourced from PubChem (CID 54322190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).