4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium

C63H60N2+2 — CID 123914454

IUPAC4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccccc1-c1cc(-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2)ccc1C)c1ccccc1-3
InChIInChI=1S/C63H60N2/c1-5-8-21-48-26-20-30-56-55(48)35-38-65-61(6-2)63(7-3,59-31-16-15-29-57(59)62(56)65)36-39-64-37-18-17-32-60(64)58-44-51(34-33-45(58)4)49-27-19-28-50(40-49)54-42-52(46-22-11-9-12-23-46)41-53(43-54)47-24-13-10-14-25-47/h9-20,22-35,37-38,40-44,61H,5-8,21,36,39H2,1-4H3/q+2
InChIKeyCUGGAGPVXAQZPV-UHFFFAOYSA-N
MW845.19 g/mol
LogP15.77
Rot. Bonds13

About 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium

4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123914454) has the molecular formula C63H60N2+2 and a molecular weight of 845.19 g/mol. Its IUPAC name is 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID123914454
Molecular FormulaC63H60N2+2
Molecular Weight845.19 g/mol
Exact Mass844.47
IUPAC Name4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccccc1-c1cc(-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2)ccc1C)c1ccccc1-3
InChIInChI=1S/C63H60N2/c1-5-8-21-48-26-20-30-56-55(48)35-38-65-61(6-2)63(7-3,59-31-16-15-29-57(59)62(56)65)36-39-64-37-18-17-32-60(64)58-44-51(34-33-45(58)4)49-27-19-28-50(40-49)54-42-52(46-22-11-9-12-23-46)41-53(43-54)47-24-13-10-14-25-47/h9-20,22-35,37-38,40-44,61H,5-8,21,36,39H2,1-4H3/q+2
InChIKeyCUGGAGPVXAQZPV-UHFFFAOYSA-N
XLogP15.77
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.19
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium with MolForge

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Related Compounds

4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123743723
4-butyl-9-[2-[1-[5-[3-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2-methylphenyl]isoquinolin-2-ium-2-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914366
4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123167275
16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-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 123258645
7,7-diethyl-6-[2-[2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]ethyl]-2-pentyl-3-phenyl-6H-benzo[a]quinolizin-5-ium
CID 90919421
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
[3,5-bis(3-phenylphenyl)phenyl]-[3-[3-[2-[(4-butyl-8,9-diethyl-9H-isoquinolino[1,2-a]isoquinolin-7-ium-8-yl)methyl]isoquinolin-2-ium-1-yl]-4-methylphenyl]phenyl]methanone
CID 123683859
11-[3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-butyl-6,7-diethyl-6H-benzo[a]quinolizin-5-ium-7-yl)-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 123960873
3-(2-butylphenyl)-N,4-dimethyl-N-(4-phenylphenyl)aniline
CID 145354364
10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
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
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929

Frequently Asked Questions

What is the IUPAC name of 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium (CID 123914454) is 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium is CCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccccc1-c1cc(-c2cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c2)ccc1C)c1ccccc1-3.
What is the InChIKey of 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is CUGGAGPVXAQZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N2/c1-5-8-21-48-26-20-30-56-55(48)35-38-65-61(6-2)63(7-3,59-31-16-15-29-57(59)62(56)65)36-39-64-37-18-17-32-60(64)58-44-51(34-33-45(58)4)49-27-19-28-50(40-49)54-42-52(46-22-11-9-12-23-46)41-53(43-54)47-24-13-10-14-25-47/h9-20,22-35,37-38,40-44,61H,5-8,21,36,39H2,1-4H3/q+2.
What are the key properties of 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium?
4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 845.19 g/mol, XLogP of 15.77, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123914454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).