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

C68H60N+ — CID 123340141

IUPAC10-[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
SMILESCCCCc1cccc(-c2cc(-c3cccc(-c4ccc5c(c4)-c4cccc[n+]4C(CC)C5(CC)C4c5ccccc5-c5c(ccc6ccccc56)C4C)c3)cc(-c3cccc4ccccc34)c2)c1
InChIInChI=1S/C68H60N/c1-5-8-20-46-21-17-25-49(39-46)53-41-54(43-55(42-53)58-32-19-24-47-22-9-11-28-57(47)58)51-27-18-26-50(40-51)52-35-37-63-62(44-52)64-33-15-16-38-69(64)65(6-2)68(63,7-3)67-45(4)56-36-34-48-23-10-12-29-59(48)66(56)60-30-13-14-31-61(60)67/h9-19,21-45,65,67H,5-8,20H2,1-4H3/q+1
InChIKeyMQNPJGDYFPLFAL-UHFFFAOYSA-N
MW891.23 g/mol
LogP18.14
Rot. Bonds10

About 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

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 (PubChem CID 123340141) has the molecular formula C68H60N+ and a molecular weight of 891.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID123340141
Molecular FormulaC68H60N+
Molecular Weight891.23 g/mol
Exact Mass890.47
IUPAC Name10-[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
SMILESCCCCc1cccc(-c2cc(-c3cccc(-c4ccc5c(c4)-c4cccc[n+]4C(CC)C5(CC)C4c5ccccc5-c5c(ccc6ccccc56)C4C)c3)cc(-c3cccc4ccccc34)c2)c1
InChIInChI=1S/C68H60N/c1-5-8-20-46-21-17-25-49(39-46)53-41-54(43-55(42-53)58-32-19-24-47-22-9-11-28-57(47)58)51-27-18-26-50(40-51)52-35-37-63-62(44-52)64-33-15-16-38-69(64)65(6-2)68(63,7-3)67-45(4)56-36-34-48-23-10-12-29-59(48)66(56)60-30-13-14-31-61(60)67/h9-19,21-45,65,67H,5-8,20H2,1-4H3/q+1
InChIKeyMQNPJGDYFPLFAL-UHFFFAOYSA-N
XLogP18.14
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.23
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(3-butylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]-6-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123432091
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
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
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-(3,5-dinaphthalen-1-ylphenyl)-7-[7-(3,5-dinaphthalen-1-ylphenyl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluorene
CID 58880878
1-[3-naphthalen-2-yl-5-[4-[4-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]naphthalene
CID 18710973
9-[6-(3,5-dinaphthalen-1-ylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 58590178
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
2-(3,5-diethylphenyl)-6-(4-naphthalen-1-ylphenyl)naphthalene
CID 174141308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cccc(-c2cc(-c3cccc(-c4ccc5c(c4)-c4cccc[n+]4C(CC)C5(CC)C4c5ccccc5-c5c(ccc6ccccc56)C4C)c3)cc(-c3cccc4ccccc34)c2)c1.
What is the InChIKey of 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?
The InChIKey is MQNPJGDYFPLFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60N/c1-5-8-20-46-21-17-25-49(39-46)53-41-54(43-55(42-53)58-32-19-24-47-22-9-11-28-57(47)58)51-27-18-26-50(40-51)52-35-37-63-62(44-52)64-33-15-16-38-69(64)65(6-2)68(63,7-3)67-45(4)56-36-34-48-23-10-12-29-59(48)66(56)60-30-13-14-31-61(60)67/h9-19,21-45,65,67H,5-8,20H2,1-4H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 891.23 g/mol, XLogP of 18.14, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123340141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).