4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

C35H25N2O+ — CID 169077161

IUPAC4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILES[2H]c1c(-c2c(C#N)ccc3c2oc2c(-c4cc(C)cc[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C35H25N2O/c1-21-16-17-37(3)31(18-21)32-22(2)12-14-28-29-15-13-24(20-36)33(35(29)38-34(28)32)30-19-23-8-4-5-9-25(23)26-10-6-7-11-27(26)30/h4-19H,1-3H3/q+1/i19D
InChIKeyRBNILMUPPFAGKC-YUIGOLOMSA-N
MW490.60 g/mol
LogP8.54
Rot. Bonds2

About 4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile

4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 169077161) has the molecular formula C35H25N2O+ and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
PubChem CID169077161
Molecular FormulaC35H25N2O+
Molecular Weight490.60 g/mol
Exact Mass490.20
IUPAC Name4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
SMILES[2H]c1c(-c2c(C#N)ccc3c2oc2c(-c4cc(C)cc[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C35H25N2O/c1-21-16-17-37(3)31(18-21)32-22(2)12-14-28-29-15-13-24(20-36)33(35(29)38-34(28)32)30-19-23-8-4-5-9-25(23)26-10-6-7-11-27(26)30/h4-19H,1-3H3/q+1/i19D
InChIKeyRBNILMUPPFAGKC-YUIGOLOMSA-N
XLogP8.54
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 58.54
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'}

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Related Compounds

2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 169077170
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283008
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169077176
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
CID 162505967
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849476
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077035

Frequently Asked Questions

What is the IUPAC name of 4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile (CID 169077161) is 4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is [2H]c1c(-c2c(C#N)ccc3c2oc2c(-c4cc(C)cc[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12.
What is the InChIKey of 4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is RBNILMUPPFAGKC-YUIGOLOMSA-N. The full InChI is InChI=1S/C35H25N2O/c1-21-16-17-37(3)31(18-21)32-22(2)12-14-28-29-15-13-24(20-36)33(35(29)38-34(28)32)30-19-23-8-4-5-9-25(23)26-10-6-7-11-27(26)30/h4-19H,1-3H3/q+1/i19D.
What are the key properties of 4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile?
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 490.60 g/mol, XLogP of 8.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169077161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).