1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole

C63H60N4 — CID 140593746

About 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole

1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole (PubChem CID 140593746) has the molecular formula C63H60N4 and a molecular weight of 873.20 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole
• PubChem CID: 140593746
• Molecular Formula: C63H60N4
• Molecular Weight: 873.20 g/mol
• Exact Mass: 872.48
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)c3)c2)nc2ccccc21
• InChI: InChI=1S/C63H60N4/c1-41(2)51-31-21-32-52(42(3)4)59(51)66-57-37-17-15-35-55(57)64-61(66)45-23-19-29-49(39-45)63(47-25-11-9-12-26-47,48-27-13-10-14-28-48)50-30-20-24-46(40-50)62-65-56-36-16-18-38-58(56)67(62)60-53(43(5)6)33-22-34-54(60)44(7)8/h9-44H,1-8H3
• InChIKey: MKYBRLNKJMFINQ-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.20
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole (CID 140593746) is 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)c3)c2)nc2ccccc21.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole?

The InChIKey is MKYBRLNKJMFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N4/c1-41(2)51-31-21-32-52(42(3)4)59(51)66-57-37-17-15-35-55(57)64-61(66)45-23-19-29-49(39-45)63(47-25-11-9-12-26-47,48-27-13-10-14-28-48)50-30-20-24-46(40-50)62-65-56-36-16-18-38-58(56)67(62)60-53(43(5)6)33-22-34-54(60)44(7)8/h9-44H,1-8H3.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole?

1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole has a molecular weight of 873.20 g/mol, XLogP of 16.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole is sourced from PubChem (CID 140593746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).