(4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane

C36H40P2 — CID 174048387

IUPAC(4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane
SMILESC=C(C)CC(CC)C(CC(=C)C)(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40P2/c1-6-31(27-29(2)3)36(28-30(4)5,37(32-19-11-7-12-20-32)33-21-13-8-14-22-33)38(34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,31H,2,4,6,27-28H2,1,3,5H3
InChIKeyPBCHCIYDAVPNSO-UHFFFAOYSA-N
MW534.66 g/mol
LogP8.91
Rot. Bonds12

About (4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane

(4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane (PubChem CID 174048387) has the molecular formula C36H40P2 and a molecular weight of 534.66 g/mol. Its IUPAC name is (4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane.

Molecular Properties

Compound Name(4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane
PubChem CID174048387
Molecular FormulaC36H40P2
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name(4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane
SMILESC=C(C)CC(CC)C(CC(=C)C)(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40P2/c1-6-31(27-29(2)3)36(28-30(4)5,37(32-19-11-7-12-20-32)33-21-13-8-14-22-33)38(34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,31H,2,4,6,27-28H2,1,3,5H3
InChIKeyPBCHCIYDAVPNSO-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane?
The IUPAC name of (4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane (CID 174048387) is (4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane.
What is the SMILES notation for (4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane?
The canonical SMILES for (4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane is C=C(C)CC(CC)C(CC(=C)C)(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane?
The InChIKey is PBCHCIYDAVPNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40P2/c1-6-31(27-29(2)3)36(28-30(4)5,37(32-19-11-7-12-20-32)33-21-13-8-14-22-33)38(34-23-15-9-16-24-34)35-25-17-10-18-26-35/h7-26,31H,2,4,6,27-28H2,1,3,5H3.
What are the key properties of (4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane?
(4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane has a molecular weight of 534.66 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane is sourced from PubChem (CID 174048387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).