ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane

C54H78P2 — CID 87094403

About ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane

ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane (PubChem CID 87094403) has the molecular formula C54H78P2 and a molecular weight of 789.17 g/mol. Its IUPAC name is ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane.

Molecular Properties

• Compound Name: ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane
• PubChem CID: 87094403
• Molecular Formula: C54H78P2
• Molecular Weight: 789.17 g/mol
• Exact Mass: 788.56
• IUPAC Name: ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane
• SMILES: CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.Cc1c(-c2ccccc2)cccc1P(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C29H45P.C25H33P/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;1-20-24(21-12-5-2-6-13-21)18-11-19-25(20)26(22-14-7-3-8-15-22)23-16-9-4-10-17-23/h13-21H,1-12H3;2,5-6,11-13,18-19,22-23H,3-4,7-10,14-17H2,1H3
• InChIKey: KOGRMVONTAZRPK-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.17
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane?

The IUPAC name of ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane (CID 87094403) is ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane.

What is the SMILES notation for ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane?

The canonical SMILES for ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane is CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.Cc1c(-c2ccccc2)cccc1P(C1CCCCC1)C1CCCCC1.

What is the InChIKey of ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane?

The InChIKey is KOGRMVONTAZRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45P.C25H33P/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;1-20-24(21-12-5-2-6-13-21)18-11-19-25(20)26(22-14-7-3-8-15-22)23-16-9-4-10-17-23/h13-21H,1-12H3;2,5-6,11-13,18-19,22-23H,3-4,7-10,14-17H2,1H3.

What are the key properties of ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane?

ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane has a molecular weight of 789.17 g/mol, XLogP of 16.86, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane is sourced from PubChem (CID 87094403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).