9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole

C41H37N2+ — CID 167400602

IUPAC9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole
SMILESCc1ccc(-n2c3c(-c4ccccc4)cccc3c3cccc(-c4ccccc4)c32)cc1-c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C41H37N2/c1-28-22-23-32(27-37(28)38-26-31(41(2,3)4)24-25-42(38)5)43-39-33(29-14-8-6-9-15-29)18-12-20-35(39)36-21-13-19-34(40(36)43)30-16-10-7-11-17-30/h6-27H,1-5H3/q+1
InChIKeyXVKDHQHRMPIWBV-UHFFFAOYSA-N
MW557.76 g/mol
LogP10.22
Rot. Bonds4

About 9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole

9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole (PubChem CID 167400602) has the molecular formula C41H37N2+ and a molecular weight of 557.76 g/mol. Its IUPAC name is 9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole.

Molecular Properties

Compound Name9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole
PubChem CID167400602
Molecular FormulaC41H37N2+
Molecular Weight557.76 g/mol
Exact Mass557.30
IUPAC Name9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole
SMILESCc1ccc(-n2c3c(-c4ccccc4)cccc3c3cccc(-c4ccccc4)c32)cc1-c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C41H37N2/c1-28-22-23-32(27-37(28)38-26-31(41(2,3)4)24-25-42(38)5)43-39-33(29-14-8-6-9-15-29)18-12-20-35(39)36-21-13-19-34(40(36)43)30-16-10-7-11-17-30/h6-27H,1-5H3/q+1
InChIKeyXVKDHQHRMPIWBV-UHFFFAOYSA-N
XLogP10.22
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium
CID 170537769
1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole
CID 167400606
1-methyl-4-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164777910
8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 162483996
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
9-tert-butyl-3-carbazol-9-ylcarbazole;9-tert-butyl-1,8-diphenylcarbazole
CID 163621897
1-[4-(2-methylphenyl)phenyl]-9-phenylcarbazole
CID 146397378
6-(1,8-diphenylcarbazol-9-yl)anthracene-2-carbonitrile
CID 145009546
6-methyl-1-phenyl-9-(9-phenylcarbazol-3-yl)carbazole
CID 170365229
9-tert-butyl-3-carbazol-9-ylcarbazole;9-tert-butyl-1,8-diphenylcarbazole;9-tert-butyl-1-phenylcarbazole
CID 167590629
2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
CID 167365541

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole?
The IUPAC name of 9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole (CID 167400602) is 9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole.
What is the SMILES notation for 9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole?
The canonical SMILES for 9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole is Cc1ccc(-n2c3c(-c4ccccc4)cccc3c3cccc(-c4ccccc4)c32)cc1-c1cc(C(C)(C)C)cc[n+]1C.
What is the InChIKey of 9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole?
The InChIKey is XVKDHQHRMPIWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N2/c1-28-22-23-32(27-37(28)38-26-31(41(2,3)4)24-25-42(38)5)43-39-33(29-14-8-6-9-15-29)18-12-20-35(39)36-21-13-19-34(40(36)43)30-16-10-7-11-17-30/h6-27H,1-5H3/q+1.
What are the key properties of 9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole?
9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole has a molecular weight of 557.76 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole is sourced from PubChem (CID 167400602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).