1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium

C37H26N+ — CID 177460188

IUPAC1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium
SMILESc1ccc(-c2cc(-c3ccccc3)c3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)[n+]3c2)cc1
InChIInChI=1S/C37H26N/c1-5-15-27(16-6-1)31-25-34(28-17-7-2-8-18-28)37-33-24-14-13-23-32(33)35(29-19-9-3-10-20-29)36(38(37)26-31)30-21-11-4-12-22-30/h1-26H/q+1
InChIKeyQGXVINUQCGUNQM-UHFFFAOYSA-N
MW484.62 g/mol
LogP9.25
Rot. Bonds4

About 1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium

1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium (PubChem CID 177460188) has the molecular formula C37H26N+ and a molecular weight of 484.62 g/mol. Its IUPAC name is 1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium
PubChem CID177460188
Molecular FormulaC37H26N+
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium
SMILESc1ccc(-c2cc(-c3ccccc3)c3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)[n+]3c2)cc1
InChIInChI=1S/C37H26N/c1-5-15-27(16-6-1)31-25-34(28-17-7-2-8-18-28)37-33-24-14-13-23-32(33)35(29-19-9-3-10-20-29)36(38(37)26-31)30-21-11-4-12-22-30/h1-26H/q+1
InChIKeyQGXVINUQCGUNQM-UHFFFAOYSA-N
XLogP9.25
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-(3,4-diphenylphenyl)-10-(4-phenylphenyl)anthracene
CID 164706372
5,12-bis(2,4-diphenylphenyl)-6,11-diphenyltetracene
CID 21043375
9-(4-phenylnaphthalen-1-yl)-10-(4-phenylphenyl)anthracene
CID 123739520
9-[2-(4-phenylphenyl)phenyl]-10-[4-(4-phenylphenyl)phenyl]anthracene
CID 144568797
2,3-diphenylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 19931086
9,10-bis[2-(4-phenylphenyl)phenyl]anthracene
CID 59090311
9-phenyl-10-[10-[4-(2-phenylphenyl)phenyl]anthracen-9-yl]anthracene
CID 140825339
5-(4-phenylphenyl)-12-(2,4,6-triphenylphenyl)tetracene
CID 58971187
5,12-bis(3-fluoro-4-phenylphenyl)-6,11-bis(4-phenylphenyl)tetracene
CID 58846893
9-(3,4-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 164706349
9-fluoro-6,7-diphenylbenzo[a]quinolizin-5-ium
CID 71813207
methane;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 143224896

Frequently Asked Questions

What is the IUPAC name of 1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium?
The IUPAC name of 1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium (CID 177460188) is 1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium.
What is the SMILES notation for 1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium?
The canonical SMILES for 1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium is c1ccc(-c2cc(-c3ccccc3)c3c4ccccc4c(-c4ccccc4)c(-c4ccccc4)[n+]3c2)cc1.
What is the InChIKey of 1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium?
The InChIKey is QGXVINUQCGUNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N/c1-5-15-27(16-6-1)31-25-34(28-17-7-2-8-18-28)37-33-24-14-13-23-32(33)35(29-19-9-3-10-20-29)36(38(37)26-31)30-21-11-4-12-22-30/h1-26H/q+1.
What are the key properties of 1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium?
1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium has a molecular weight of 484.62 g/mol, XLogP of 9.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,7-tetraphenylbenzo[a]quinolizin-5-ium is sourced from PubChem (CID 177460188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).