2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline

C42H52NO2P — CID 175922901

About 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline

2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline (PubChem CID 175922901) has the molecular formula C42H52NO2P and a molecular weight of 633.86 g/mol. Its IUPAC name is 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline.

Molecular Properties

• Compound Name: 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline
• PubChem CID: 175922901
• Molecular Formula: C42H52NO2P
• Molecular Weight: 633.86 g/mol
• Exact Mass: 633.37
• IUPAC Name: 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline
• SMILES: CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1(c2ccccc2-c2ccccc2N)CCCCC1
• InChI: InChI=1S/C42H52NO2P/c1-30(2)44-38-25-17-26-39(45-31(3)4)41(38)35-22-11-14-27-40(35)46(32-18-7-5-8-19-32)42(28-15-6-16-29-42)36-23-12-9-20-33(36)34-21-10-13-24-37(34)43/h9-14,17,20-27,30-32H,5-8,15-16,18-19,28-29,43H2,1-4H3
• InChIKey: DEQATYHOAASHBO-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline?

The IUPAC name of 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline (CID 175922901) is 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline.

What is the SMILES notation for 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline?

The canonical SMILES for 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline is CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1(c2ccccc2-c2ccccc2N)CCCCC1.

What is the InChIKey of 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline?

The InChIKey is DEQATYHOAASHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52NO2P/c1-30(2)44-38-25-17-26-39(45-31(3)4)41(38)35-22-11-14-27-40(35)46(32-18-7-5-8-19-32)42(28-15-6-16-29-42)36-23-12-9-20-33(36)34-21-10-13-24-37(34)43/h9-14,17,20-27,30-32H,5-8,15-16,18-19,28-29,43H2,1-4H3.

What are the key properties of 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline?

2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline has a molecular weight of 633.86 g/mol, XLogP of 11.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline is sourced from PubChem (CID 175922901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).