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

C39H39N3 — CID 140593953

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

3-[3-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]phenyl]isoquinoline (PubChem CID 140593953) has the molecular formula C39H39N3 and a molecular weight of 549.76 g/mol. Its IUPAC name is 3-[3-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 3-[3-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]phenyl]isoquinoline
• PubChem CID: 140593953
• Molecular Formula: C39H39N3
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.31
• IUPAC Name: 3-[3-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]phenyl]isoquinoline
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(C(C)(C)c2cccc(-c3cc4ccccc4cn3)c2)c1
• InChI: InChI=1S/C39H39N3/c1-26(2)34-18-11-19-35(27(3)4)37(34)42-21-20-40-38(42)30-15-10-17-33(23-30)39(5,6)32-16-9-14-29(22-32)36-24-28-12-7-8-13-31(28)25-41-36/h7-27H,1-6H3
• InChIKey: QBTKEGFZQOYANY-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]phenyl]isoquinoline (CID 140593953) is 3-[3-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]phenyl]isoquinoline.

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

The canonical SMILES for 3-[3-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]phenyl]isoquinoline is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1cccc(C(C)(C)c2cccc(-c3cc4ccccc4cn3)c2)c1.

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

The InChIKey is QBTKEGFZQOYANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3/c1-26(2)34-18-11-19-35(27(3)4)37(34)42-21-20-40-38(42)30-15-10-17-33(23-30)39(5,6)32-16-9-14-29(22-32)36-24-28-12-7-8-13-31(28)25-41-36/h7-27H,1-6H3.

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

3-[3-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]phenyl]isoquinoline has a molecular weight of 549.76 g/mol, XLogP of 10.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 140593953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).