1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline

C49H43N3 — CID 140593618

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

1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline (PubChem CID 140593618) has the molecular formula C49H43N3 and a molecular weight of 673.90 g/mol. Its IUPAC name is 1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline
• PubChem CID: 140593618
• Molecular Formula: C49H43N3
• Molecular Weight: 673.90 g/mol
• Exact Mass: 673.35
• IUPAC Name: 1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3nccc4ccccc34)c2)c1
• InChI: InChI=1S/C49H43N3/c1-34(2)43-26-15-27-44(35(3)4)47(43)52-31-30-51-48(52)38-18-14-24-42(33-38)49(39-19-7-5-8-20-39,40-21-9-6-10-22-40)41-23-13-17-37(32-41)46-45-25-12-11-16-36(45)28-29-50-46/h5-35H,1-4H3
• InChIKey: FTWUVRDLJYEDLJ-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.90
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline (CID 140593618) is 1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline.

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

The canonical SMILES for 1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3nccc4ccccc34)c2)c1.

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

The InChIKey is FTWUVRDLJYEDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N3/c1-34(2)43-26-15-27-44(35(3)4)47(43)52-31-30-51-48(52)38-18-14-24-42(33-38)49(39-19-7-5-8-20-39,40-21-9-6-10-22-40)41-23-13-17-37(32-41)46-45-25-12-11-16-36(45)28-29-50-46/h5-35H,1-4H3.

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

1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline has a molecular weight of 673.90 g/mol, XLogP of 12.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline is sourced from PubChem (CID 140593618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).