12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

C38H27N3 — CID 122464457

About 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (PubChem CID 122464457) has the molecular formula C38H27N3 and a molecular weight of 525.66 g/mol. Its IUPAC name is 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
• PubChem CID: 122464457
• Molecular Formula: C38H27N3
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.22
• IUPAC Name: 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
• SMILES: CC1(C)c2cc3c4ccccc4n(-c4cccc5c4ncn5-c4ccccc4)c3cc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C38H27N3/c1-38(2)30-20-19-24-11-6-7-14-26(24)36(30)29-22-35-28(21-31(29)38)27-15-8-9-16-32(27)41(35)34-18-10-17-33-37(34)39-23-40(33)25-12-4-3-5-13-25/h3-23H,1-2H3
• InChIKey: NMTOYCKXLKJCGB-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?

The IUPAC name of 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (CID 122464457) is 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.

What is the SMILES notation for 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?

The canonical SMILES for 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is CC1(C)c2cc3c4ccccc4n(-c4cccc5c4ncn5-c4ccccc4)c3cc2-c2c1ccc1ccccc21.

What is the InChIKey of 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?

The InChIKey is NMTOYCKXLKJCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3/c1-38(2)30-20-19-24-11-6-7-14-26(24)36(30)29-22-35-28(21-31(29)38)27-15-8-9-16-32(27)41(35)34-18-10-17-33-37(34)39-23-40(33)25-12-4-3-5-13-25/h3-23H,1-2H3.

What are the key properties of 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?

12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene has a molecular weight of 525.66 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-22-(1-phenylbenzimidazol-4-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is sourced from PubChem (CID 122464457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).