6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile

C32H21N2O+ — CID 176752897

IUPAC6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile
SMILESCc1cccc2c3ccc4c5cc(-c6ccccc6)c(C#N)cc5oc4c3c3ccc[n+](C)c3c12
InChIInChI=1S/C32H21N2O/c1-19-8-6-11-22-23-13-14-24-27-17-26(20-9-4-3-5-10-20)21(18-33)16-28(27)35-32(24)30(23)25-12-7-15-34(2)31(25)29(19)22/h3-17H,1-2H3/q+1
InChIKeyGQXQKDBOQRHXRY-UHFFFAOYSA-N
MW449.53 g/mol
LogP7.72
Rot. Bonds1

About 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile

6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile (PubChem CID 176752897) has the molecular formula C32H21N2O+ and a molecular weight of 449.53 g/mol. Its IUPAC name is 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile.

Molecular Properties

Compound Name6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile
PubChem CID176752897
Molecular FormulaC32H21N2O+
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile
SMILESCc1cccc2c3ccc4c5cc(-c6ccccc6)c(C#N)cc5oc4c3c3ccc[n+](C)c3c12
InChIInChI=1S/C32H21N2O/c1-19-8-6-11-22-23-13-14-24-27-17-26(20-9-4-3-5-10-20)21(18-33)16-28(27)35-32(24)30(23)25-12-7-15-34(2)31(25)29(19)22/h3-17H,1-2H3/q+1
InChIKeyGQXQKDBOQRHXRY-UHFFFAOYSA-N
XLogP7.72
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile with MolForge

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Related Compounds

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7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
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2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
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7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
CID 170251195
4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170252771
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
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4-dibenzofuran-3-yl-5-dibenzofuran-4-yl-2-phenylbenzonitrile
CID 146354609
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
8-methyl-7-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251300
8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290
7,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251127

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile?
The IUPAC name of 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile (CID 176752897) is 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile.
What is the SMILES notation for 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile?
The canonical SMILES for 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile is Cc1cccc2c3ccc4c5cc(-c6ccccc6)c(C#N)cc5oc4c3c3ccc[n+](C)c3c12.
What is the InChIKey of 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile?
The InChIKey is GQXQKDBOQRHXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N2O/c1-19-8-6-11-22-23-13-14-24-27-17-26(20-9-4-3-5-10-20)21(18-33)16-28(27)35-32(24)30(23)25-12-7-15-34(2)31(25)29(19)22/h3-17H,1-2H3/q+1.
What are the key properties of 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile?
6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile has a molecular weight of 449.53 g/mol, XLogP of 7.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-20-phenyl-16-oxa-9-azoniahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene-19-carbonitrile is sourced from PubChem (CID 176752897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).