9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene

C27H21Cl2N3 — CID 142643483

About 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene

9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene (PubChem CID 142643483) has the molecular formula C27H21Cl2N3 and a molecular weight of 458.39 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene.

Molecular Properties

• Compound Name: 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene
• PubChem CID: 142643483
• Molecular Formula: C27H21Cl2N3
• Molecular Weight: 458.39 g/mol
• Exact Mass: 457.11
• IUPAC Name: 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene
• SMILES: Clc1ccc(C(c2cc3c4c(c2)C(c2cccc(Cl)c2)=CCN4CC3)n2ccnc2)cc1
• InChI: InChI=1S/C27H21Cl2N3/c28-22-6-4-18(5-7-22)26(32-13-10-30-17-32)21-14-20-8-11-31-12-9-24(25(16-21)27(20)31)19-2-1-3-23(29)15-19/h1-7,9-10,13-17,26H,8,11-12H2
• InChIKey: FETMAMUVSLBGGC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene?

The IUPAC name of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene (CID 142643483) is 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene.

What is the SMILES notation for 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene?

The canonical SMILES for 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene is Clc1ccc(C(c2cc3c4c(c2)C(c2cccc(Cl)c2)=CCN4CC3)n2ccnc2)cc1.

What is the InChIKey of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene?

The InChIKey is FETMAMUVSLBGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3/c28-22-6-4-18(5-7-22)26(32-13-10-30-17-32)21-14-20-8-11-31-12-9-24(25(16-21)27(20)31)19-2-1-3-23(29)15-19/h1-7,9-10,13-17,26H,8,11-12H2.

What are the key properties of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene?

9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene has a molecular weight of 458.39 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene is sourced from PubChem (CID 142643483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).