[4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane

C30H30ClP — CID 121259334

IUPAC[4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane
SMILESCCC(CC(C)c1ccc(P(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H30ClP/c1-3-24(26-14-18-27(31)19-15-26)22-23(2)25-16-20-30(21-17-25)32(28-10-6-4-7-11-28)29-12-8-5-9-13-29/h4-21,23-24H,3,22H2,1-2H3
InChIKeyKTHSWECVFXWULA-UHFFFAOYSA-N
MW457.00 g/mol
LogP7.79
Rot. Bonds8

About [4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane

[4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane (PubChem CID 121259334) has the molecular formula C30H30ClP and a molecular weight of 457.00 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane
PubChem CID121259334
Molecular FormulaC30H30ClP
Molecular Weight457.00 g/mol
Exact Mass456.18
IUPAC Name[4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane
SMILESCCC(CC(C)c1ccc(P(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H30ClP/c1-3-24(26-14-18-27(31)19-15-26)22-23(2)25-16-20-30(21-17-25)32(28-10-6-4-7-11-28)29-12-8-5-9-13-29/h4-21,23-24H,3,22H2,1-2H3
InChIKeyKTHSWECVFXWULA-UHFFFAOYSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane?
The IUPAC name of [4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane (CID 121259334) is [4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane is CCC(CC(C)c1ccc(P(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane?
The InChIKey is KTHSWECVFXWULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClP/c1-3-24(26-14-18-27(31)19-15-26)22-23(2)25-16-20-30(21-17-25)32(28-10-6-4-7-11-28)29-12-8-5-9-13-29/h4-21,23-24H,3,22H2,1-2H3.
What are the key properties of [4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane?
[4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane has a molecular weight of 457.00 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)hexan-2-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 121259334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).