2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole

C35H32N3+ — CID 155769608

IUPAC2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
SMILESCc1c(C(C)(C)C)ccc2c3ccccc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc[n+]3C)c12
InChIInChI=1S/C35H32N3/c1-23-29(35(2,3)4)19-18-28-27-14-8-11-17-32(27)38(34(23)28)33-22-24(20-21-36(33)5)37-30-15-9-6-12-25(30)26-13-7-10-16-31(26)37/h6-22H,1-5H3/q+1
InChIKeyLTRRUXYMNISQFK-UHFFFAOYSA-N
MW494.66 g/mol
LogP8.31
Rot. Bonds2

About 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole

2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole (PubChem CID 155769608) has the molecular formula C35H32N3+ and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole.

Molecular Properties

Compound Name2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
PubChem CID155769608
Molecular FormulaC35H32N3+
Molecular Weight494.66 g/mol
Exact Mass494.26
IUPAC Name2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
SMILESCc1c(C(C)(C)C)ccc2c3ccccc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc[n+]3C)c12
InChIInChI=1S/C35H32N3/c1-23-29(35(2,3)4)19-18-28-27-14-8-11-17-32(27)38(34(23)28)33-22-24(20-21-36(33)5)37-30-15-9-6-12-25(30)26-13-7-10-16-31(26)37/h6-22H,1-5H3/q+1
InChIKeyLTRRUXYMNISQFK-UHFFFAOYSA-N
XLogP8.31
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 58.31
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

2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole
CID 155769690
2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole
CID 155769642
6-methyl-5,7-bis(1-methylpyridin-1-ium-2-yl)indolo[2,3-b]carbazole
CID 177263990
1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
CID 140705700
[9-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]carbazol-1-yl]-trimethylgermane
CID 171459239
11-tert-butyl-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium
CID 162781937
1,3-dimethyl-9-(1-methylpyridin-1-ium-2-yl)carbazol-2-ol
CID 158408043
2-tert-butyl-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole;2-tert-butyl-1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole;4-(3-tert-butyl-2-methylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;4-(3-tert-butyl-2-methylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-phenylimidazol-1-ium;4-(3-tert-butyl-2-methylphenyl)-3-methyl-1-phenylimidazol-3-ium
CID 160519732
2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
CID 165150152
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171458845
5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene
CID 161082728
7-tert-butyl-5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6-methyl-[1]benzofuro[3,2-c]carbazole
CID 155769627

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole?
The IUPAC name of 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole (CID 155769608) is 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole.
What is the SMILES notation for 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole?
The canonical SMILES for 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole is Cc1c(C(C)(C)C)ccc2c3ccccc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc[n+]3C)c12.
What is the InChIKey of 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole?
The InChIKey is LTRRUXYMNISQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N3/c1-23-29(35(2,3)4)19-18-28-27-14-8-11-17-32(27)38(34(23)28)33-22-24(20-21-36(33)5)37-30-15-9-6-12-25(30)26-13-7-10-16-31(26)37/h6-22H,1-5H3/q+1.
What are the key properties of 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole?
2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole has a molecular weight of 494.66 g/mol, XLogP of 8.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole is sourced from PubChem (CID 155769608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).