10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium

C45H44N+ — CID 123975519

IUPAC10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
SMILESCCCCc1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4ccc5c(c4)-c4cccc[n+]4CC5(CC)CC)c3)c2)cc1
InChIInChI=1S/C45H44N/c1-4-7-14-33-20-22-35(23-21-33)40-28-39(34-15-9-8-10-16-34)29-41(30-40)37-18-13-17-36(27-37)38-24-25-43-42(31-38)44-19-11-12-26-46(44)32-45(43,5-2)6-3/h8-13,15-31H,4-7,14,32H2,1-3H3/q+1
InChIKeyCXNXYQVFZSDFQO-UHFFFAOYSA-N
MW598.85 g/mol
LogP11.72
Rot. Bonds9

About 10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium

10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium (PubChem CID 123975519) has the molecular formula C45H44N+ and a molecular weight of 598.85 g/mol. Its IUPAC name is 10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
PubChem CID123975519
Molecular FormulaC45H44N+
Molecular Weight598.85 g/mol
Exact Mass598.35
IUPAC Name10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
SMILESCCCCc1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4ccc5c(c4)-c4cccc[n+]4CC5(CC)CC)c3)c2)cc1
InChIInChI=1S/C45H44N/c1-4-7-14-33-20-22-35(23-21-33)40-28-39(34-15-9-8-10-16-34)29-41(30-40)37-18-13-17-36(27-37)38-24-25-43-42(31-38)44-19-11-12-26-46(44)32-45(43,5-2)6-3/h8-13,15-31H,4-7,14,32H2,1-3H3/q+1
InChIKeyCXNXYQVFZSDFQO-UHFFFAOYSA-N
XLogP11.72
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.85
LogP ≤ 511.72
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-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium with MolForge

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Related Compounds

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
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
7,7-diethyl-N,N-bis(4-methylphenyl)-6H-benzo[a]quinolizin-5-ium-10-amine
CID 123906206
1-butyl-4-phenylbenzene;ethane
CID 143743409
10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 123198158
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
2-[4-(4-butylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 134182691
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
1-pentadecyl-4-phenylbenzene
CID 57166115
10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium
CID 123667283

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium?
The IUPAC name of 10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium (CID 123975519) is 10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium.
What is the SMILES notation for 10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium?
The canonical SMILES for 10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium is CCCCc1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4ccc5c(c4)-c4cccc[n+]4CC5(CC)CC)c3)c2)cc1.
What is the InChIKey of 10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium?
The InChIKey is CXNXYQVFZSDFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N/c1-4-7-14-33-20-22-35(23-21-33)40-28-39(34-15-9-8-10-16-34)29-41(30-40)37-18-13-17-36(27-37)38-24-25-43-42(31-38)44-19-11-12-26-46(44)32-45(43,5-2)6-3/h8-13,15-31H,4-7,14,32H2,1-3H3/q+1.
What are the key properties of 10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium?
10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium has a molecular weight of 598.85 g/mol, XLogP of 11.72, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123975519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).