lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate

C52H39LiN3O+ — CID 140600529

About lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate

lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate (PubChem CID 140600529) has the molecular formula C52H39LiN3O+ and a molecular weight of 728.85 g/mol. Its IUPAC name is lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate.

Molecular Properties

• Compound Name: lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate
• PubChem CID: 140600529
• Molecular Formula: C52H39LiN3O+
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.32
• IUPAC Name: lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate
• SMILES: CC1(C)c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc2-c2ccc3c(c21)C(C)(C)c1cc(-c2ccc([O-])c4[nH+]cccc24)ccc1-3.[Li+]
• InChI: InChI=1S/C52H39N3O.Li/c1-51(2)42-29-33(31-16-18-32(19-17-31)50-54-44-14-8-9-15-45(44)55(50)35-11-6-5-7-12-35)20-22-37(42)39-24-25-40-38-23-21-34(30-43(38)52(3,4)48(40)47(39)51)36-26-27-46(56)49-41(36)13-10-28-53-49;/h5-30,56H,1-4H3;/q;+1
• InChIKey: QIAZAZJWTFFXDQ-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 55.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate?

The IUPAC name of lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate (CID 140600529) is lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate.

What is the SMILES notation for lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate?

The canonical SMILES for lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate is CC1(C)c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc2-c2ccc3c(c21)C(C)(C)c1cc(-c2ccc([O-])c4[nH+]cccc24)ccc1-3.[Li+].

What is the InChIKey of lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate?

The InChIKey is QIAZAZJWTFFXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3O.Li/c1-51(2)42-29-33(31-16-18-32(19-17-31)50-54-44-14-8-9-15-45(44)55(50)35-11-6-5-7-12-35)20-22-37(42)39-24-25-40-38-23-21-34(30-43(38)52(3,4)48(40)47(39)51)36-26-27-46(56)49-41(36)13-10-28-53-49;/h5-30,56H,1-4H3;/q;+1.

What are the key properties of lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate?

lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate has a molecular weight of 728.85 g/mol, XLogP of 8.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 5-[11,11,12,12-tetramethyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]indeno[2,1-a]fluoren-2-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).