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

C75H66N2+2 — CID 123914366

IUPAC4-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
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccc2ccccc2c1-c1cc(-c2cccc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)c2)ccc1C)c1ccccc1-3
InChIInChI=1S/C75H66N2/c1-5-8-21-52-27-20-36-68-66(52)41-44-77-72(6-2)75(7-3,71-37-16-15-33-69(71)74(68)77)42-45-76-43-40-55-24-11-14-32-67(55)73(76)70-50-58(39-38-51(70)4)56-28-17-29-57(46-56)59-47-60(64-34-18-25-53-22-9-12-30-62(53)64)49-61(48-59)65-35-19-26-54-23-10-13-31-63(54)65/h9-20,22-41,43-44,46-50,72H,5-8,21,42,45H2,1-4H3/q+2
InChIKeyDVENBDYCTHSQDP-UHFFFAOYSA-N
MW995.37 g/mol
LogP19.23
Rot. Bonds13

About 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

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 (PubChem CID 123914366) has the molecular formula C75H66N2+2 and a molecular weight of 995.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID123914366
Molecular FormulaC75H66N2+2
Molecular Weight995.37 g/mol
Exact Mass994.52
IUPAC Name4-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
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccc2ccccc2c1-c1cc(-c2cccc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)c2)ccc1C)c1ccccc1-3
InChIInChI=1S/C75H66N2/c1-5-8-21-52-27-20-36-68-66(52)41-44-77-72(6-2)75(7-3,71-37-16-15-33-69(71)74(68)77)42-45-76-43-40-55-24-11-14-32-67(55)73(76)70-50-58(39-38-51(70)4)56-28-17-29-57(46-56)59-47-60(64-34-18-25-53-22-9-12-30-62(53)64)49-61(48-59)65-35-19-26-54-23-10-13-31-63(54)65/h9-20,22-41,43-44,46-50,72H,5-8,21,42,45H2,1-4H3/q+2
InChIKeyDVENBDYCTHSQDP-UHFFFAOYSA-N
XLogP19.23
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.37
LogP ≤ 519.23
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-[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 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-[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
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
[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
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
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
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
10-[3-[3-(3-butylphenyl)-5-naphthalen-1-ylphenyl]phenyl]-6,7-diethyl-7-(6-methyl-5,6-dihydrobenzo[c]phenanthren-5-yl)-6H-benzo[a]quinolizin-5-ium
CID 123340141
2-(3,5-dinaphthalen-1-ylphenyl)-7-[7-(3,5-dinaphthalen-1-ylphenyl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluorene
CID 58880878
1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
CID 123328178
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
1-(3-bromo-5-phenylphenyl)naphthalene
CID 67301635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccc2ccccc2c1-c1cc(-c2cccc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)c2)ccc1C)c1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is DVENBDYCTHSQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H66N2/c1-5-8-21-52-27-20-36-68-66(52)41-44-77-72(6-2)75(7-3,71-37-16-15-33-69(71)74(68)77)42-45-76-43-40-55-24-11-14-32-67(55)73(76)70-50-58(39-38-51(70)4)56-28-17-29-57(46-56)59-47-60(64-34-18-25-53-22-9-12-30-62(53)64)49-61(48-59)65-35-19-26-54-23-10-13-31-63(54)65/h9-20,22-41,43-44,46-50,72H,5-8,21,42,45H2,1-4H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 995.37 g/mol, XLogP of 19.23, 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-[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 is sourced from PubChem (CID 123914366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).