2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole

C45H40F2N2 — CID 158882718

IUPAC2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole
SMILESCc1c(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)ccc(-c2c(F)cccc2F)c1-n1c2ccccc2c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C45H40F2N2/c1-27-37(48-38-17-10-8-13-30(38)32-21-19-28(25-40(32)48)44(2,3)4)24-23-34(42-35(46)15-12-16-36(42)47)43(27)49-39-18-11-9-14-31(39)33-22-20-29(26-41(33)49)45(5,6)7/h8-26H,1-7H3
InChIKeyUEOXKLVCOUTKMY-UHFFFAOYSA-N
MW646.83 g/mol
LogP12.73
Rot. Bonds3

About 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole

2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole (PubChem CID 158882718) has the molecular formula C45H40F2N2 and a molecular weight of 646.83 g/mol. Its IUPAC name is 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole.

Molecular Properties

Compound Name2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole
PubChem CID158882718
Molecular FormulaC45H40F2N2
Molecular Weight646.83 g/mol
Exact Mass646.32
IUPAC Name2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole
SMILESCc1c(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)ccc(-c2c(F)cccc2F)c1-n1c2ccccc2c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C45H40F2N2/c1-27-37(48-38-17-10-8-13-30(38)32-21-19-28(25-40(32)48)44(2,3)4)24-23-34(42-35(46)15-12-16-36(42)47)43(27)49-39-18-11-9-14-31(39)33-22-20-29(26-41(33)49)45(5,6)7/h8-26H,1-7H3
InChIKeyUEOXKLVCOUTKMY-UHFFFAOYSA-N
XLogP12.73
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-[4-(2,6-difluorophenyl)-2-methyl-3-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole
CID 158882715
2,7-di(carbazol-9-yl)-9-[3-[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenyl]carbazole;methane;9-[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)-3-(2-phenylcarbazol-9-yl)phenyl]-2-phenylcarbazole
CID 162161860
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole
CID 142489616
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(2,6-difluorophenyl)benzonitrile;9-[4-(2,6-difluorophenyl)-2-(2,7-dimethylcarbazol-9-yl)-5-isocyanophenyl]-2,7-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3,6-dimethylcarbazol-9-yl)-5-isocyanophenyl]-3,6-dimethylcarbazole;9-[4-(2,6-difluorophenyl)-5-isocyano-2-(3-methylcarbazol-9-yl)phenyl]-3-methylcarbazole
CID 160821104
9-[4-(2,6-difluorophenyl)-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 147018720
9-[2,6-bis(2-carbazol-9-ylpropan-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(2-fluorophenyl)phenyl]-3,6-ditert-butylcarbazole
CID 147893149
2-tert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]carbazole
CID 142555860
2-tert-butyl-9-[2-(2-tert-butylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 142501935
11-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 176815018
4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 159441695
3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 154959875
2-tert-butyl-9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 138565680

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole?
The IUPAC name of 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole (CID 158882718) is 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole.
What is the SMILES notation for 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole?
The canonical SMILES for 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole is Cc1c(-n2c3ccccc3c3ccc(C(C)(C)C)cc32)ccc(-c2c(F)cccc2F)c1-n1c2ccccc2c2ccc(C(C)(C)C)cc21.
What is the InChIKey of 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole?
The InChIKey is UEOXKLVCOUTKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40F2N2/c1-27-37(48-38-17-10-8-13-30(38)32-21-19-28(25-40(32)48)44(2,3)4)24-23-34(42-35(46)15-12-16-36(42)47)43(27)49-39-18-11-9-14-31(39)33-22-20-29(26-41(33)49)45(5,6)7/h8-26H,1-7H3.
What are the key properties of 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole?
2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole has a molecular weight of 646.83 g/mol, XLogP of 12.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole is sourced from PubChem (CID 158882718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).