2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole

C70H62N4+2 — CID 123625816

About 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole

2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole (PubChem CID 123625816) has the molecular formula C70H62N4+2 and a molecular weight of 959.29 g/mol. Its IUPAC name is 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole
• PubChem CID: 123625816
• Molecular Formula: C70H62N4+2
• Molecular Weight: 959.29 g/mol
• Exact Mass: 958.50
• IUPAC Name: 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole
• SMILES: CCCCc1ccc2[n+](c1)C(CC)(C[n+]1ccccc1-c1cc(-c3cccc(-c4ccc5c(c4)c4cc6c7ccccc7n(-c7ccccc7)c6cc4n5-c4ccccc4)c3)ccc1C)C(CC)c1ccccc1-2
• InChI: InChI=1S/C70H62N4/c1-5-8-22-49-35-38-65-57-30-16-15-29-56(57)63(6-2)70(7-3,72(65)46-49)47-71-40-20-19-32-64(71)59-42-52(36-34-48(59)4)50-23-21-24-51(41-50)53-37-39-67-60(43-53)62-44-61-58-31-17-18-33-66(58)73(54-25-11-9-12-26-54)68(61)45-69(62)74(67)55-27-13-10-14-28-55/h9-21,23-46,63H,5-8,22,47H2,1-4H3/q+2
• InChIKey: MIENXCVBMJWSHZ-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.29
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole?

The IUPAC name of 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole (CID 123625816) is 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole.

What is the SMILES notation for 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole?

The canonical SMILES for 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole is CCCCc1ccc2[n+](c1)C(CC)(C[n+]1ccccc1-c1cc(-c3cccc(-c4ccc5c(c4)c4cc6c7ccccc7n(-c7ccccc7)c6cc4n5-c4ccccc4)c3)ccc1C)C(CC)c1ccccc1-2.

What is the InChIKey of 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole?

The InChIKey is MIENXCVBMJWSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62N4/c1-5-8-22-49-35-38-65-57-30-16-15-29-56(57)63(6-2)70(7-3,72(65)46-49)47-71-40-20-19-32-64(71)59-42-52(36-34-48(59)4)50-23-21-24-51(41-50)53-37-39-67-60(43-53)62-44-61-58-31-17-18-33-66(58)73(54-25-11-9-12-26-54)68(61)45-69(62)74(67)55-27-13-10-14-28-55/h9-21,23-46,63H,5-8,22,47H2,1-4H3/q+2.

What are the key properties of 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole?

2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole has a molecular weight of 959.29 g/mol, XLogP of 17.09, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole is sourced from PubChem (CID 123625816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).