4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile

C45H31N6O2+3 — CID 139047690

IUPAC4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile
SMILESCOc1ccc2c(OC)ccc([C+]3c4ccc([nH]4)[C+](c4ccc(C#N)cc4)c4ccc([nH]4)-c4ccc([nH]4)[C+](c4ccc(C#N)cc4)c4ccc3[nH]4)c2c1
InChIInChI=1S/C45H31N6O2/c1-52-30-11-12-31-33(23-30)32(13-22-42(31)53-2)45-40-20-18-38(50-40)43(28-7-3-26(24-46)4-8-28)36-16-14-34(48-36)35-15-17-37(49-35)44(39-19-21-41(45)51-39)29-9-5-27(25-47)6-10-29/h3-23,48-51H,1-2H3/q+3
InChIKeyVFIDLSARBMHQLF-UHFFFAOYSA-N
MW687.78 g/mol
LogP8.95
Rot. Bonds5

About 4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile

4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile (PubChem CID 139047690) has the molecular formula C45H31N6O2+3 and a molecular weight of 687.78 g/mol. Its IUPAC name is 4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile
PubChem CID139047690
Molecular FormulaC45H31N6O2+3
Molecular Weight687.78 g/mol
Exact Mass687.25
IUPAC Name4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile
SMILESCOc1ccc2c(OC)ccc([C+]3c4ccc([nH]4)[C+](c4ccc(C#N)cc4)c4ccc([nH]4)-c4ccc([nH]4)[C+](c4ccc(C#N)cc4)c4ccc3[nH]4)c2c1
InChIInChI=1S/C45H31N6O2/c1-52-30-11-12-31-33(23-30)32(13-22-42(31)53-2)45-40-20-18-38(50-40)43(28-7-3-26(24-46)4-8-28)36-16-14-34(48-36)35-15-17-37(49-35)44(39-19-21-41(45)51-39)29-9-5-27(25-47)6-10-29/h3-23,48-51H,1-2H3/q+3
InChIKeyVFIDLSARBMHQLF-UHFFFAOYSA-N
XLogP8.95
TPSA129.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.78
LogP ≤ 58.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
5-(4-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135507716
(5Z,10Z,14Z,19Z)-5,10,15,20-tetrakis(2,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 135542236
5-(4-Fluoro-3-methylphenyl)-10-(4-methoxyphenyl)-15-(4-methylphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 135447688
5,10,15,20-Tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin
CID 140886
meso-Teta (2,4,6-trimethoxyphenyl) porphine
CID 135485771
5,15-Bis(4-fluoro-3-methylphenyl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136484776
3-[5-(1-ethylpyrrolidin-2-yl)-1H-pyrrol-2-yl]-4-methoxynaphthalene-1-carbonitrile
CID 44212627
3-[5-(1-butylpyrrolidin-2-yl)-1H-pyrrol-2-yl]-4-methoxynaphthalene-1-carbonitrile
CID 44212628
5,10,15,20-Tetrakis(4-methoxyphenyl)-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin
CID 15984214
5,15-Bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 53242543
5,15-Bis(4-methoxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91029721

Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile?
The IUPAC name of 4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile (CID 139047690) is 4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile.
What is the SMILES notation for 4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile?
The canonical SMILES for 4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile is COc1ccc2c(OC)ccc([C+]3c4ccc([nH]4)[C+](c4ccc(C#N)cc4)c4ccc([nH]4)-c4ccc([nH]4)[C+](c4ccc(C#N)cc4)c4ccc3[nH]4)c2c1.
What is the InChIKey of 4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile?
The InChIKey is VFIDLSARBMHQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N6O2/c1-52-30-11-12-31-33(23-30)32(13-22-42(31)53-2)45-40-20-18-38(50-40)43(28-7-3-26(24-46)4-8-28)36-16-14-34(48-36)35-15-17-37(49-35)44(39-19-21-41(45)51-39)29-9-5-27(25-47)6-10-29/h3-23,48-51H,1-2H3/q+3.
What are the key properties of 4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile?
4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile has a molecular weight of 687.78 g/mol, XLogP of 8.95, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-cyanophenyl)-10-(4,7-dimethoxynaphthalen-1-yl)-21,22,23,24-tetrahydrocorrin-5,10,15-triylium-5-yl]benzonitrile is sourced from PubChem (CID 139047690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).