[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

C79H68N2O+2 — CID 123683859

IUPAC[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
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)(C[n+]1ccc2ccccc2c1-c1cc(-c2cccc(C(=O)c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5cccc(-c6ccccc6)c5)c4)c2)ccc1C)C(CC)c1ccccc1-3
InChIInChI=1S/C79H68N2O/c1-5-8-23-57-29-22-39-72-69(57)43-45-81-77(72)73-38-18-17-37-71(73)75(6-2)79(81,7-3)53-80-44-42-58-28-15-16-36-70(58)76(80)74-52-64(41-40-54(74)4)61-32-21-35-65(48-61)78(82)68-50-66(62-33-19-30-59(46-62)55-24-11-9-12-25-55)49-67(51-68)63-34-20-31-60(47-63)56-26-13-10-14-27-56/h9-22,24-52,75H,5-8,23,53H2,1-4H3/q+2
InChIKeyWKQQYYKUBFQXTR-UHFFFAOYSA-N
MW1061.43 g/mol
LogP19.43
Rot. Bonds15

About [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

[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 (PubChem CID 123683859) has the molecular formula C79H68N2O+2 and a molecular weight of 1061.43 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123683859
Molecular FormulaC79H68N2O+2
Molecular Weight1061.43 g/mol
Exact Mass1060.53
IUPAC Name[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
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)(C[n+]1ccc2ccccc2c1-c1cc(-c2cccc(C(=O)c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5cccc(-c6ccccc6)c5)c4)c2)ccc1C)C(CC)c1ccccc1-3
InChIInChI=1S/C79H68N2O/c1-5-8-23-57-29-22-39-72-69(57)43-45-81-77(72)73-38-18-17-37-71(73)75(6-2)79(81,7-3)53-80-44-42-58-28-15-16-36-70(58)76(80)74-52-64(41-40-54(74)4)61-32-21-35-65(48-61)78(82)68-50-66(62-33-19-30-59(46-62)55-24-11-9-12-25-55)49-67(51-68)63-34-20-31-60(47-63)56-26-13-10-14-27-56/h9-22,24-52,75H,5-8,23,53H2,1-4H3/q+2
InChIKeyWKQQYYKUBFQXTR-UHFFFAOYSA-N
XLogP19.43
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.43
LogP ≤ 519.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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
7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene
CID 123482755
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
2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139740482
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium
CID 91593172
2-bromo-10-butyl-6-[2-(13,13-dimethyl-5-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,15,17-octaenyl)-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-5-yl]-5,6-diethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123209505

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCc1cccc2c3[n+](ccc12)C(CC)(C[n+]1ccc2ccccc2c1-c1cc(-c2cccc(C(=O)c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5cccc(-c6ccccc6)c5)c4)c2)ccc1C)C(CC)c1ccccc1-3.
What is the InChIKey of [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?
The InChIKey is WKQQYYKUBFQXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H68N2O/c1-5-8-23-57-29-22-39-72-69(57)43-45-81-77(72)73-38-18-17-37-71(73)75(6-2)79(81,7-3)53-80-44-42-58-28-15-16-36-70(58)76(80)74-52-64(41-40-54(74)4)61-32-21-35-65(48-61)78(82)68-50-66(62-33-19-30-59(46-62)55-24-11-9-12-25-55)49-67(51-68)63-34-20-31-60(47-63)56-26-13-10-14-27-56/h9-22,24-52,75H,5-8,23,53H2,1-4H3/q+2.
What are the key properties of [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?
[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 has a molecular weight of 1061.43 g/mol, XLogP of 19.43, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123683859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).