4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile

C39H33N2O+ — CID 169077170

IUPAC4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
SMILES[2H]c1c(-c2c(C#N)ccc3c2oc2c(-c4ccc(CC(C)(C)C)c[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C39H33N2O/c1-24-14-17-31-32-18-16-27(22-40)36(33-20-26-10-6-7-11-28(26)29-12-8-9-13-30(29)33)38(32)42-37(31)35(24)34-19-15-25(23-41(34)5)21-39(2,3)4/h6-20,23H,21H2,1-5H3/q+1/i20D
InChIKeyUSVPAFHXIVQZCN-YVHRXSIGSA-N
MW546.71 g/mol
LogP9.82
Rot. Bonds3

About 4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile

4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile (PubChem CID 169077170) has the molecular formula C39H33N2O+ and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
PubChem CID169077170
Molecular FormulaC39H33N2O+
Molecular Weight546.71 g/mol
Exact Mass546.27
IUPAC Name4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
SMILES[2H]c1c(-c2c(C#N)ccc3c2oc2c(-c4ccc(CC(C)(C)C)c[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C39H33N2O/c1-24-14-17-31-32-18-16-27(22-40)36(33-20-26-10-6-7-11-28(26)29-12-8-9-13-30(29)33)38(32)42-37(31)35(24)34-19-15-25(23-41(34)5)21-39(2,3)4/h6-20,23H,21H2,1-5H3/q+1/i20D
InChIKeyUSVPAFHXIVQZCN-YVHRXSIGSA-N
XLogP9.82
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 59.82
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

4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038204
5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 167357424
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 167357928
4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169077176
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
CID 166043386
4-[4-(2,2-dimethylpropyl)phenyl]-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166037695
6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283036
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283008
6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283107

Frequently Asked Questions

What is the IUPAC name of 4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile (CID 169077170) is 4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile is [2H]c1c(-c2c(C#N)ccc3c2oc2c(-c4ccc(CC(C)(C)C)c[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12.
What is the InChIKey of 4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is USVPAFHXIVQZCN-YVHRXSIGSA-N. The full InChI is InChI=1S/C39H33N2O/c1-24-14-17-31-32-18-16-27(22-40)36(33-20-26-10-6-7-11-28(26)29-12-8-9-13-30(29)33)38(32)42-37(31)35(24)34-19-15-25(23-41(34)5)21-39(2,3)4/h6-20,23H,21H2,1-5H3/q+1/i20D.
What are the key properties of 4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?
4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 546.71 g/mol, XLogP of 9.82, 3 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-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169077170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).