(3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene

C34H28N2+2 — CID 174117846

IUPAC(3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
SMILESCc1cc(-c2ccccc2/C=C2/C3c4ccccc4-c4cccc[n+]4C23)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C34H28N2/c1-23-20-32(35(2)22-30(23)24-12-4-3-5-13-24)26-15-7-6-14-25(26)21-29-33-28-17-9-8-16-27(28)31-18-10-11-19-36(31)34(29)33/h3-22,33-34H,1-2H3/q+2/b29-21-
InChIKeyRJKQMWVIWMDHGC-ANYBSYGZSA-N
MW464.61 g/mol
LogP6.84
Rot. Bonds3

About (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene

(3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene (PubChem CID 174117846) has the molecular formula C34H28N2+2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene.

Molecular Properties

Compound Name(3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
PubChem CID174117846
Molecular FormulaC34H28N2+2
Molecular Weight464.61 g/mol
Exact Mass464.22
IUPAC Name(3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
SMILESCc1cc(-c2ccccc2/C=C2/C3c4ccccc4-c4cccc[n+]4C23)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C34H28N2/c1-23-20-32(35(2)22-30(23)24-12-4-3-5-13-24)26-15-7-6-14-25(26)21-29-33-28-17-9-8-16-27(28)31-18-10-11-19-36(31)34(29)33/h3-22,33-34H,1-2H3/q+2/b29-21-
InChIKeyRJKQMWVIWMDHGC-ANYBSYGZSA-N
XLogP6.84
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The IUPAC name of (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene (CID 174117846) is (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene.
What is the SMILES notation for (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The canonical SMILES for (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene is Cc1cc(-c2ccccc2/C=C2/C3c4ccccc4-c4cccc[n+]4C23)[n+](C)cc1-c1ccccc1.
What is the InChIKey of (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The InChIKey is RJKQMWVIWMDHGC-ANYBSYGZSA-N. The full InChI is InChI=1S/C34H28N2/c1-23-20-32(35(2)22-30(23)24-12-4-3-5-13-24)26-15-7-6-14-25(26)21-29-33-28-17-9-8-16-27(28)31-18-10-11-19-36(31)34(29)33/h3-22,33-34H,1-2H3/q+2/b29-21-.
What are the key properties of (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
(3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene has a molecular weight of 464.61 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene is sourced from PubChem (CID 174117846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).