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

C85H86N2+2 — CID 123960873

IUPAC11-[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
SMILESCCCCc1ccc2[n+](c1)C(CC)C(CC)(C1c3ccc(-c4cccc(-c5cc(-c6ccc(C(C)(C)C)cc6)cc(-c6cc(-c7ccc(C(C)(C)C)cc7)cc(-c7ccc(C(C)(C)C)cc7)c6)c5)c4)cc3-c3c4ccccc4cc[n+]31)c1ccccc1-2
InChIInChI=1S/C85H86N2/c1-13-16-22-56-29-44-78-75-27-19-20-28-77(75)85(15-3,79(14-2)87(78)55-56)81-74-43-36-63(54-76(74)80-73-26-18-17-23-60(73)45-46-86(80)81)61-24-21-25-62(47-61)67-49-66(59-34-41-72(42-35-59)84(10,11)12)52-69(53-67)68-50-64(57-30-37-70(38-31-57)82(4,5)6)48-65(51-68)58-32-39-71(40-33-58)83(7,8)9/h17-21,23-55,79,81H,13-16,22H2,1-12H3/q+2
InChIKeyMSVZFZUBFCOQIB-UHFFFAOYSA-N
MW1135.64 g/mol
LogP22.20
Rot. Bonds12

About 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

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 (PubChem CID 123960873) has the molecular formula C85H86N2+2 and a molecular weight of 1135.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID123960873
Molecular FormulaC85H86N2+2
Molecular Weight1135.64 g/mol
Exact Mass1134.68
IUPAC Name11-[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
SMILESCCCCc1ccc2[n+](c1)C(CC)C(CC)(C1c3ccc(-c4cccc(-c5cc(-c6ccc(C(C)(C)C)cc6)cc(-c6cc(-c7ccc(C(C)(C)C)cc7)cc(-c7ccc(C(C)(C)C)cc7)c6)c5)c4)cc3-c3c4ccccc4cc[n+]31)c1ccccc1-2
InChIInChI=1S/C85H86N2/c1-13-16-22-56-29-44-78-75-27-19-20-28-77(75)85(15-3,79(14-2)87(78)55-56)81-74-43-36-63(54-76(74)80-73-26-18-17-23-60(73)45-46-86(80)81)61-24-21-25-62(47-61)67-49-66(59-34-41-72(42-35-59)84(10,11)12)52-69(53-67)68-50-64(57-30-37-70(38-31-57)82(4,5)6)48-65(51-68)58-32-39-71(40-33-58)83(7,8)9/h17-21,23-55,79,81H,13-16,22H2,1-12H3/q+2
InChIKeyMSVZFZUBFCOQIB-UHFFFAOYSA-N
XLogP22.20
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.64
LogP ≤ 522.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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
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-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
10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium
CID 10408854
[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
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
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-5-decylpyrimidine
CID 140591528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc2[n+](c1)C(CC)C(CC)(C1c3ccc(-c4cccc(-c5cc(-c6ccc(C(C)(C)C)cc6)cc(-c6cc(-c7ccc(C(C)(C)C)cc7)cc(-c7ccc(C(C)(C)C)cc7)c6)c5)c4)cc3-c3c4ccccc4cc[n+]31)c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is MSVZFZUBFCOQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H86N2/c1-13-16-22-56-29-44-78-75-27-19-20-28-77(75)85(15-3,79(14-2)87(78)55-56)81-74-43-36-63(54-76(74)80-73-26-18-17-23-60(73)45-46-86(80)81)61-24-21-25-62(47-61)67-49-66(59-34-41-72(42-35-59)84(10,11)12)52-69(53-67)68-50-64(57-30-37-70(38-31-57)82(4,5)6)48-65(51-68)58-32-39-71(40-33-58)83(7,8)9/h17-21,23-55,79,81H,13-16,22H2,1-12H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 1135.64 g/mol, XLogP of 22.20, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123960873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).