10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium

C42H36N+ — CID 123442926

IUPAC10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium
SMILESC=C1c2ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cc2-c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C42H36N/c1-4-42(5-2)30(3)39-23-22-35(29-40(39)41-21-12-13-24-43(41)42)33-19-14-20-34(25-33)38-27-36(31-15-8-6-9-16-31)26-37(28-38)32-17-10-7-11-18-32/h6-29H,3-5H2,1-2H3/q+1
InChIKeyZEVBDXITGYSILY-UHFFFAOYSA-N
MW554.76 g/mol
LogP10.85
Rot. Bonds6

About 10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium

10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium (PubChem CID 123442926) has the molecular formula C42H36N+ and a molecular weight of 554.76 g/mol. Its IUPAC name is 10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium
PubChem CID123442926
Molecular FormulaC42H36N+
Molecular Weight554.76 g/mol
Exact Mass554.28
IUPAC Name10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium
SMILESC=C1c2ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cc2-c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C42H36N/c1-4-42(5-2)30(3)39-23-22-35(29-40(39)41-21-12-13-24-43(41)42)33-19-14-20-34(25-33)38-27-36(31-15-8-6-9-16-31)26-37(28-38)32-17-10-7-11-18-32/h6-29H,3-5H2,1-2H3/q+1
InChIKeyZEVBDXITGYSILY-UHFFFAOYSA-N
XLogP10.85
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

17-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 123439269
5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole
CID 123671587
6,6-diethyl-12,12-dimethyl-7-methylidene-10-(4-propylphenyl)indeno[2,1-a]quinolizin-5-ium
CID 123357561
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
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
1-phenyl-3-(3-phenylphenyl)-5-[2-phenyl-5-(3-phenylphenyl)phenyl]benzene
CID 143438062
1,2,4-triphenylbenzene;1,3,5-triphenylbenzene
CID 162004033
2-(3,5-diphenylphenyl)-7-[4-[7-(3,5-diphenylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58880913
2,7-bis(3,5-diphenylphenyl)-9,9-dimethylfluorene
CID 59217114

Frequently Asked Questions

What is the IUPAC name of 10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium?
The IUPAC name of 10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium (CID 123442926) is 10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium.
What is the SMILES notation for 10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium?
The canonical SMILES for 10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium is C=C1c2ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cc2-c2cccc[n+]2C1(CC)CC.
What is the InChIKey of 10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium?
The InChIKey is ZEVBDXITGYSILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N/c1-4-42(5-2)30(3)39-23-22-35(29-40(39)41-21-12-13-24-43(41)42)33-19-14-20-34(25-33)38-27-36(31-15-8-6-9-16-31)26-37(28-38)32-17-10-7-11-18-32/h6-29H,3-5H2,1-2H3/q+1.
What are the key properties of 10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium?
10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium has a molecular weight of 554.76 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3,5-diphenylphenyl)phenyl]-6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123442926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).