10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C51H40N4 — CID 158424097

About 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 158424097) has the molecular formula C51H40N4 and a molecular weight of 708.91 g/mol. Its IUPAC name is 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• PubChem CID: 158424097
• Molecular Formula: C51H40N4
• Molecular Weight: 708.91 g/mol
• Exact Mass: 708.33
• IUPAC Name: 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• SMILES: Cc1cc2nc3c4cccc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5C6(c5ccccc5)c5ccccc5)c4nc(C(C)(C)C)n3c2cc1C
• InChI: InChI=1S/C51H40N4/c1-31-27-42-45(28-32(31)2)55-48(52-42)38-23-16-22-36(46(38)53-49(55)50(3,4)5)33-29-39-37-21-12-14-25-43(37)54-44-26-15-13-24-40(44)51(41(30-33)47(39)54,34-17-8-6-9-18-34)35-19-10-7-11-20-35/h6-30H,1-5H3
• InChIKey: SEPDLIIYPZURDH-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.91
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 158424097) is 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is Cc1cc2nc3c4cccc(-c5cc6c7c(c5)c5ccccc5n7-c5ccccc5C6(c5ccccc5)c5ccccc5)c4nc(C(C)(C)C)n3c2cc1C.

What is the InChIKey of 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is SEPDLIIYPZURDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N4/c1-31-27-42-45(28-32(31)2)55-48(52-42)38-23-16-22-36(46(38)53-49(55)50(3,4)5)33-29-39-37-21-12-14-25-43(37)54-44-26-15-13-24-40(44)51(41(30-33)47(39)54,34-17-8-6-9-18-34)35-19-10-7-11-20-35/h6-30H,1-5H3.

What are the key properties of 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 708.91 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 158424097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).