2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene

C90H72N2+2 — CID 123151022

About 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene

2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene (PubChem CID 123151022) has the molecular formula C90H72N2+2 and a molecular weight of 1181.58 g/mol. Its IUPAC name is 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene.

Molecular Properties

• Compound Name: 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
• PubChem CID: 123151022
• Molecular Formula: C90H72N2+2
• Molecular Weight: 1181.58 g/mol
• Exact Mass: 1180.57
• IUPAC Name: 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
• SMILES: CCCCc1cccc2c3[n+](ccc12)C1(C2Cc4ccc(-c5cccc(-c6cc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c6)c5)cc4-c4c5ccccc5cc[n+]42)C(c2ccccc2-3)C1(C)CC
• InChI: InChI=1S/C90H72N2/c1-4-6-25-64-35-24-41-81-79(64)45-47-92-87(81)82-39-21-22-40-83(82)88-89(3,5-2)90(88,92)85-59-69-43-42-68(58-84(69)86-80-38-20-19-34-65(80)44-46-91(85)86)66-36-23-37-67(48-66)74-55-77(75-51-70(60-26-11-7-12-27-60)49-71(52-75)61-28-13-8-14-29-61)57-78(56-74)76-53-72(62-30-15-9-16-31-62)50-73(54-76)63-32-17-10-18-33-63/h7-24,26-58,85,88H,4-6,25,59H2,1-3H3/q+2
• InChIKey: ATOLFOLZRWVLOL-UHFFFAOYSA-N
• XLogP: 22.60
• TPSA: 7.76 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.58
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene?

The IUPAC name of 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene (CID 123151022) is 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene.

What is the SMILES notation for 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene?

The canonical SMILES for 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene is CCCCc1cccc2c3[n+](ccc12)C1(C2Cc4ccc(-c5cccc(-c6cc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c6)c5)cc4-c4c5ccccc5cc[n+]42)C(c2ccccc2-3)C1(C)CC.

What is the InChIKey of 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene?

The InChIKey is ATOLFOLZRWVLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H72N2/c1-4-6-25-64-35-24-41-81-79(64)45-47-92-87(81)82-39-21-22-40-83(82)88-89(3,5-2)90(88,92)85-59-69-43-42-68(58-84(69)86-80-38-20-19-34-65(80)44-46-91(85)86)66-36-23-37-67(48-66)74-55-77(75-51-70(60-26-11-7-12-27-60)49-71(52-75)61-28-13-8-14-29-61)57-78(56-74)76-53-72(62-30-15-9-16-31-62)50-73(54-76)63-32-17-10-18-33-63/h7-24,26-58,85,88H,4-6,25,59H2,1-3H3/q+2.

What are the key properties of 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene?

2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene has a molecular weight of 1181.58 g/mol, XLogP of 22.60, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene is sourced from PubChem (CID 123151022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).