17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]

C51H38N4 — CID 158516988

About 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]

17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] (PubChem CID 158516988) has the molecular formula C51H38N4 and a molecular weight of 706.89 g/mol. Its IUPAC name is 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
• PubChem CID: 158516988
• Molecular Formula: C51H38N4
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.31
• IUPAC Name: 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
• SMILES: Cc1cc2nc3c4cccc(-c5ccc6c(c5)-n5c7ccccc7c7cccc(c75)C65c6ccccc6-c6ccccc65)c4nc(C(C)(C)C)n3c2cc1C
• InChI: InChI=1S/C51H38N4/c1-29-26-42-45(27-30(29)2)55-48(52-42)37-19-12-17-32(46(37)53-49(55)50(3,4)5)31-24-25-40-44(28-31)54-43-23-11-8-16-35(43)36-18-13-22-41(47(36)54)51(40)38-20-9-6-14-33(38)34-15-7-10-21-39(34)51/h6-28H,1-5H3
• InChIKey: WKXFHYUXFRNYMU-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The IUPAC name of 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] (CID 158516988) is 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene].

What is the SMILES notation for 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The canonical SMILES for 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] is Cc1cc2nc3c4cccc(-c5ccc6c(c5)-n5c7ccccc7c7cccc(c75)C65c6ccccc6-c6ccccc65)c4nc(C(C)(C)C)n3c2cc1C.

What is the InChIKey of 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The InChIKey is WKXFHYUXFRNYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N4/c1-29-26-42-45(27-30(29)2)55-48(52-42)37-19-12-17-32(46(37)53-49(55)50(3,4)5)31-24-25-40-44(28-31)54-43-23-11-8-16-35(43)36-18-13-22-41(47(36)54)51(40)38-20-9-6-14-33(38)34-15-7-10-21-39(34)51/h6-28H,1-5H3.

What are the key properties of 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] has a molecular weight of 706.89 g/mol, XLogP of 12.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazolin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] is sourced from PubChem (CID 158516988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).