2,3-bis(2-dicyclohexylphosphanylphenyl)aniline

C42H57NP2 — CID 87444825

IUPAC2,3-bis(2-dicyclohexylphosphanylphenyl)aniline
SMILESNc1cccc(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C42H57NP2/c43-39-29-17-28-37(36-26-13-15-30-40(36)44(32-18-5-1-6-19-32)33-20-7-2-8-21-33)42(39)38-27-14-16-31-41(38)45(34-22-9-3-10-23-34)35-24-11-4-12-25-35/h13-17,26-35H,1-12,18-25,43H2
InChIKeyUYACUPWSXJOMTH-UHFFFAOYSA-N
MW637.87 g/mol
LogP12.15
Rot. Bonds8

About 2,3-bis(2-dicyclohexylphosphanylphenyl)aniline

2,3-bis(2-dicyclohexylphosphanylphenyl)aniline (PubChem CID 87444825) has the molecular formula C42H57NP2 and a molecular weight of 637.87 g/mol. Its IUPAC name is 2,3-bis(2-dicyclohexylphosphanylphenyl)aniline.

Molecular Properties

Compound Name2,3-bis(2-dicyclohexylphosphanylphenyl)aniline
PubChem CID87444825
Molecular FormulaC42H57NP2
Molecular Weight637.87 g/mol
Exact Mass637.40
IUPAC Name2,3-bis(2-dicyclohexylphosphanylphenyl)aniline
SMILESNc1cccc(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C42H57NP2/c43-39-29-17-28-37(36-26-13-15-30-40(36)44(32-18-5-1-6-19-32)33-20-7-2-8-21-33)42(39)38-27-14-16-31-41(38)45(34-22-9-3-10-23-34)35-24-11-4-12-25-35/h13-17,26-35H,1-12,18-25,43H2
InChIKeyUYACUPWSXJOMTH-UHFFFAOYSA-N
XLogP12.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-dicyclohexylphosphanylphenyl)aniline?
The IUPAC name of 2,3-bis(2-dicyclohexylphosphanylphenyl)aniline (CID 87444825) is 2,3-bis(2-dicyclohexylphosphanylphenyl)aniline.
What is the SMILES notation for 2,3-bis(2-dicyclohexylphosphanylphenyl)aniline?
The canonical SMILES for 2,3-bis(2-dicyclohexylphosphanylphenyl)aniline is Nc1cccc(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2,3-bis(2-dicyclohexylphosphanylphenyl)aniline?
The InChIKey is UYACUPWSXJOMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57NP2/c43-39-29-17-28-37(36-26-13-15-30-40(36)44(32-18-5-1-6-19-32)33-20-7-2-8-21-33)42(39)38-27-14-16-31-41(38)45(34-22-9-3-10-23-34)35-24-11-4-12-25-35/h13-17,26-35H,1-12,18-25,43H2.
What are the key properties of 2,3-bis(2-dicyclohexylphosphanylphenyl)aniline?
2,3-bis(2-dicyclohexylphosphanylphenyl)aniline has a molecular weight of 637.87 g/mol, XLogP of 12.15, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-dicyclohexylphosphanylphenyl)aniline is sourced from PubChem (CID 87444825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).