14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile

C34H22N4+2 — CID 170006935

IUPAC14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile
SMILESCc1ccc2[n+](c1)C1C(c3c(C#N)ccc(C#N)c3-2)C12c1ccccc1-c1ccc(-c3ccccc3)c[n+]12
InChIInChI=1S/C34H22N4/c1-21-11-15-29-30-23(17-35)12-13-24(18-36)31(30)32-33(37(29)19-21)34(32)27-10-6-5-9-26(27)28-16-14-25(20-38(28)34)22-7-3-2-4-8-22/h2-16,19-20,32-33H,1H3/q+2
InChIKeyHOXXYTUFUSZDLT-UHFFFAOYSA-N
MW486.58 g/mol
LogP5.72
Rot. Bonds1

About 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile

14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile (PubChem CID 170006935) has the molecular formula C34H22N4+2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile.

Molecular Properties

Compound Name14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile
PubChem CID170006935
Molecular FormulaC34H22N4+2
Molecular Weight486.58 g/mol
Exact Mass486.18
IUPAC Name14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile
SMILESCc1ccc2[n+](c1)C1C(c3c(C#N)ccc(C#N)c3-2)C12c1ccccc1-c1ccc(-c3ccccc3)c[n+]12
InChIInChI=1S/C34H22N4/c1-21-11-15-29-30-23(17-35)12-13-24(18-36)31(30)32-33(37(29)19-21)34(32)27-10-6-5-9-26(27)28-16-14-25(20-38(28)34)22-7-3-2-4-8-22/h2-16,19-20,32-33H,1H3/q+2
InChIKeyHOXXYTUFUSZDLT-UHFFFAOYSA-N
XLogP5.72
TPSA55.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile 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 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile?
The IUPAC name of 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile (CID 170006935) is 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile.
What is the SMILES notation for 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile?
The canonical SMILES for 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile is Cc1ccc2[n+](c1)C1C(c3c(C#N)ccc(C#N)c3-2)C12c1ccccc1-c1ccc(-c3ccccc3)c[n+]12.
What is the InChIKey of 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile?
The InChIKey is HOXXYTUFUSZDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4/c1-21-11-15-29-30-23(17-35)12-13-24(18-36)31(30)32-33(37(29)19-21)34(32)27-10-6-5-9-26(27)28-16-14-25(20-38(28)34)22-7-3-2-4-8-22/h2-16,19-20,32-33H,1H3/q+2.
What are the key properties of 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile?
14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile has a molecular weight of 486.58 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile is sourced from PubChem (CID 170006935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).