(18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane

C42H38O2P2 — CID 20606163

IUPAC(18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane
SMILESCc1ccc2c(c1P(c1ccccc1)c1ccccc1)-c1c(ccc(C)c1P(c1ccccc1)c1ccccc1)OCCCCO2
InChIInChI=1S/C42H38O2P2/c1-31-25-27-37-39(41(31)45(33-17-7-3-8-18-33)34-19-9-4-10-20-34)40-38(44-30-16-15-29-43-37)28-26-32(2)42(40)46(35-21-11-5-12-22-35)36-23-13-6-14-24-36/h3-14,17-28H,15-16,29-30H2,1-2H3
InChIKeyLWTIZHGRWSKLRR-UHFFFAOYSA-N
MW636.71 g/mol
LogP8.04
Rot. Bonds6

About (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane

(18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane (PubChem CID 20606163) has the molecular formula C42H38O2P2 and a molecular weight of 636.71 g/mol. Its IUPAC name is (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane.

Molecular Properties

Compound Name(18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane
PubChem CID20606163
Molecular FormulaC42H38O2P2
Molecular Weight636.71 g/mol
Exact Mass636.23
IUPAC Name(18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane
SMILESCc1ccc2c(c1P(c1ccccc1)c1ccccc1)-c1c(ccc(C)c1P(c1ccccc1)c1ccccc1)OCCCCO2
InChIInChI=1S/C42H38O2P2/c1-31-25-27-37-39(41(31)45(33-17-7-3-8-18-33)34-19-9-4-10-20-34)40-38(44-30-16-15-29-43-37)28-26-32(2)42(40)46(35-21-11-5-12-22-35)36-23-13-6-14-24-36/h3-14,17-28H,15-16,29-30H2,1-2H3
InChIKeyLWTIZHGRWSKLRR-UHFFFAOYSA-N
XLogP8.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane?
The IUPAC name of (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane (CID 20606163) is (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane.
What is the SMILES notation for (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane?
The canonical SMILES for (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane is Cc1ccc2c(c1P(c1ccccc1)c1ccccc1)-c1c(ccc(C)c1P(c1ccccc1)c1ccccc1)OCCCCO2.
What is the InChIKey of (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane?
The InChIKey is LWTIZHGRWSKLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O2P2/c1-31-25-27-37-39(41(31)45(33-17-7-3-8-18-33)34-19-9-4-10-20-34)40-38(44-30-16-15-29-43-37)28-26-32(2)42(40)46(35-21-11-5-12-22-35)36-23-13-6-14-24-36/h3-14,17-28H,15-16,29-30H2,1-2H3.
What are the key properties of (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane?
(18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane has a molecular weight of 636.71 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (18-diphenylphosphanyl-4,17-dimethyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl)-diphenylphosphane is sourced from PubChem (CID 20606163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).