2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole

C41H45N2+ — CID 155769642

IUPAC2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole
SMILESCc1c(C(C)(C)C)ccc2c3cc(-c4ccccc4)ccc3n(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)c12
InChIInChI=1S/C41H45N2/c1-26(2)32-16-13-17-33(27(3)4)39(32)31-22-23-42(9)38(25-31)43-37-21-18-30(29-14-11-10-12-15-29)24-35(37)34-19-20-36(41(6,7)8)28(5)40(34)43/h10-27H,1-9H3/q+1
InChIKeyXEBQWHIYAPZTSD-UHFFFAOYSA-N
MW565.83 g/mol
LogP10.79
Rot. Bonds5

About 2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole

2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole (PubChem CID 155769642) has the molecular formula C41H45N2+ and a molecular weight of 565.83 g/mol. Its IUPAC name is 2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole.

Molecular Properties

Compound Name2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole
PubChem CID155769642
Molecular FormulaC41H45N2+
Molecular Weight565.83 g/mol
Exact Mass565.36
IUPAC Name2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole
SMILESCc1c(C(C)(C)C)ccc2c3cc(-c4ccccc4)ccc3n(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)c12
InChIInChI=1S/C41H45N2/c1-26(2)32-16-13-17-33(27(3)4)39(32)31-22-23-42(9)38(25-31)43-37-21-18-30(29-14-11-10-12-15-29)24-35(37)34-19-20-36(41(6,7)8)28(5)40(34)43/h10-27H,1-9H3/q+1
InChIKeyXEBQWHIYAPZTSD-UHFFFAOYSA-N
XLogP10.79
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.83
LogP ≤ 510.79
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

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-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
CID 155769608
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
6-(2,6-dimethylphenyl)-1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-6-phenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-6-propan-2-ylpyrazolo[1,5-f]phenanthridin-1-ium;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole
CID 159902760
1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
CID 140705700
6-phenyl-1-propan-2-ylnaphthalene
CID 176757319
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809537
11,20-bis[2,6-di(propan-2-yl)phenyl]-15,16-diaza-17-azoniaheptacyclo[13.11.2.02,7.08,28.09,14.017,22.023,27]octacosa-1(27),2,4,6,8(28),9(14),10,12,17(22),18,20,23,25-tridecaene
CID 170240207
6,21-bis[2,6-di(propan-2-yl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 164809426
2-(5-tert-butyl-2-methylphenyl)-3-[2,6-di(propan-2-yl)phenyl]-1-methyl-5-phenylbenzimidazol-1-ium
CID 158993057
1-tert-butyl-2-methyl-3-propan-2-ylbenzene;ethane;uranium;dihydrofluoride
CID 177342998

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole?
The IUPAC name of 2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole (CID 155769642) is 2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole.
What is the SMILES notation for 2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole?
The canonical SMILES for 2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole is Cc1c(C(C)(C)C)ccc2c3cc(-c4ccccc4)ccc3n(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc[n+]3C)c12.
What is the InChIKey of 2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole?
The InChIKey is XEBQWHIYAPZTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N2/c1-26(2)32-16-13-17-33(27(3)4)39(32)31-22-23-42(9)38(25-31)43-37-21-18-30(29-14-11-10-12-15-29)24-35(37)34-19-20-36(41(6,7)8)28(5)40(34)43/h10-27H,1-9H3/q+1.
What are the key properties of 2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole?
2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole has a molecular weight of 565.83 g/mol, XLogP of 10.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[4-[2,6-di(propan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-6-phenylcarbazole is sourced from PubChem (CID 155769642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).