8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline]

C58H46F6N6 — CID 123688514

About 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline]

8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline] (PubChem CID 123688514) has the molecular formula C58H46F6N6 and a molecular weight of 941.04 g/mol. Its IUPAC name is 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline].

Molecular Properties

• Compound Name: 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline]
• PubChem CID: 123688514
• Molecular Formula: C58H46F6N6
• Molecular Weight: 941.04 g/mol
• Exact Mass: 940.37
• IUPAC Name: 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline]
• SMILES: CCC1(CC)CC2(Cc3ccc(-c4ccccc4C(F)(F)F)cc3N3c4ccccc4N(c4ccccc4)C32)C2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C(F)(F)F)ccc21
• InChI: InChI=1S/C58H46F6N6/c1-3-55(4-2)36-56(54-68(41-19-9-6-10-20-41)51-52(66-32-31-65-51)70(54)50-34-38(29-30-46(50)55)43-22-12-14-24-45(43)58(62,63)64)35-39-28-27-37(42-21-11-13-23-44(42)57(59,60)61)33-49(39)69-48-26-16-15-25-47(48)67(53(56)69)40-17-7-5-8-18-40/h5-34,53-54H,3-4,35-36H2,1-2H3
• InChIKey: WBUNEFHNNRGSFE-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 38.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.04
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline]?

The IUPAC name of 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline] (CID 123688514) is 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline].

What is the SMILES notation for 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline]?

The canonical SMILES for 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline] is CCC1(CC)CC2(Cc3ccc(-c4ccccc4C(F)(F)F)cc3N3c4ccccc4N(c4ccccc4)C32)C2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C(F)(F)F)ccc21.

What is the InChIKey of 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline]?

The InChIKey is WBUNEFHNNRGSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46F6N6/c1-3-55(4-2)36-56(54-68(41-19-9-6-10-20-41)51-52(66-32-31-65-51)70(54)50-34-38(29-30-46(50)55)43-22-12-14-24-45(43)58(62,63)64)35-39-28-27-37(42-21-11-13-23-44(42)57(59,60)61)33-49(39)69-48-26-16-15-25-47(48)67(53(56)69)40-17-7-5-8-18-40/h5-34,53-54H,3-4,35-36H2,1-2H3.

What are the key properties of 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline]?

8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline] has a molecular weight of 941.04 g/mol, XLogP of 15.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline] is sourced from PubChem (CID 123688514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).