4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C38H41N2O+ — CID 166038336

IUPAC4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILES[2H]C1(c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cc(C(C)C)cc[n+]5C)cccc34)cc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C38H41N2O/c1-24(2)28-20-21-40(6)34(22-28)33-9-7-8-31-32-19-16-29(23-39)35(37(32)41-36(31)33)27-12-10-25(11-13-27)26-14-17-30(18-15-26)38(3,4)5/h7-13,16,19-22,24,26,30H,14-15,17-18H2,1-6H3/q+1/i26D
InChIKeyGIGNTVOEBBLJMI-HKAOEGRMSA-N
MW542.77 g/mol
LogP10.06
Rot. Bonds4

About 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 166038336) has the molecular formula C38H41N2O+ and a molecular weight of 542.77 g/mol. Its IUPAC name is 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID166038336
Molecular FormulaC38H41N2O+
Molecular Weight542.77 g/mol
Exact Mass542.33
IUPAC Name4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILES[2H]C1(c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cc(C(C)C)cc[n+]5C)cccc34)cc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C38H41N2O/c1-24(2)28-20-21-40(6)34(22-28)33-9-7-8-31-32-19-16-29(23-39)35(37(32)41-36(31)33)27-12-10-25(11-13-27)26-14-17-30(18-15-26)38(3,4)5/h7-13,16,19-22,24,26,30H,14-15,17-18H2,1-6H3/q+1/i26D
InChIKeyGIGNTVOEBBLJMI-HKAOEGRMSA-N
XLogP10.06
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166037671
4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166038421
7-methyl-4-[2-methyl-4-(3-methylphenyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849427
4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166038274
6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
CID 164849257
4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038084
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166037601
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849476
4-(4-cyclohexylcyclohexyl)-7-methyl-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166038434
4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 166037899

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 166038336) is 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is [2H]C1(c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cc(C(C)C)cc[n+]5C)cccc34)cc2)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is GIGNTVOEBBLJMI-HKAOEGRMSA-N. The full InChI is InChI=1S/C38H41N2O/c1-24(2)28-20-21-40(6)34(22-28)33-9-7-8-31-32-19-16-29(23-39)35(37(32)41-36(31)33)27-12-10-25(11-13-27)26-14-17-30(18-15-26)38(3,4)5/h7-13,16,19-22,24,26,30H,14-15,17-18H2,1-6H3/q+1/i26D.
What are the key properties of 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 542.77 g/mol, XLogP of 10.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166038336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).