3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole

C45H37F5N2 — CID 142489616

IUPAC3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(F)cc(F)c2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1C(F)(F)F
InChIInChI=1S/C45H37F5N2/c1-43(2,3)27-15-18-38-34(23-27)32-11-7-9-13-36(32)51(38)40-20-17-31(26-21-29(46)25-30(47)22-26)42(41(40)45(48,49)50)52-37-14-10-8-12-33(37)35-24-28(44(4,5)6)16-19-39(35)52/h7-25H,1-6H3
InChIKeyIIVDOJDZJMTOGK-UHFFFAOYSA-N
MW700.80 g/mol
LogP13.44
Rot. Bonds3

About 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole

3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole (PubChem CID 142489616) has the molecular formula C45H37F5N2 and a molecular weight of 700.80 g/mol. Its IUPAC name is 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

Compound Name3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole
PubChem CID142489616
Molecular FormulaC45H37F5N2
Molecular Weight700.80 g/mol
Exact Mass700.29
IUPAC Name3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(F)cc(F)c2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1C(F)(F)F
InChIInChI=1S/C45H37F5N2/c1-43(2,3)27-15-18-38-34(23-27)32-11-7-9-13-36(32)51(38)40-20-17-31(26-21-29(46)25-30(47)22-26)42(41(40)45(48,49)50)52-37-14-10-8-12-33(37)35-24-28(44(4,5)6)16-19-39(35)52/h7-25H,1-6H3
InChIKeyIIVDOJDZJMTOGK-UHFFFAOYSA-N
XLogP13.44
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-[4-(3,5-difluorophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole
CID 148709350
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
5-[9-[4-(3-cyanophenyl)-3-[3-(3,5-dicyanophenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 142465726
3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
CID 138499668
2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-4-(2,6-difluorophenyl)-2-methylphenyl]carbazole
CID 158882718
9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole
CID 159302244
9-[4-(2,3,4,5,6-pentafluorophenyl)-3-[3-(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3-(6-phenyl-3-pyridinyl)carbazole
CID 154960852
9-[3-(2-cyanocarbazol-9-yl)-4-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]carbazole-2-carbonitrile
CID 142465811
3,6-bis[3,5-bis(3,5-difluorophenyl)phenyl]-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 169284769
9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole
CID 157449678
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386438
3-tert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 142543965

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole?
The IUPAC name of 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole (CID 142489616) is 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole.
What is the SMILES notation for 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole?
The canonical SMILES for 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(F)cc(F)c2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole?
The InChIKey is IIVDOJDZJMTOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F5N2/c1-43(2,3)27-15-18-38-34(23-27)32-11-7-9-13-36(32)51(38)40-20-17-31(26-21-29(46)25-30(47)22-26)42(41(40)45(48,49)50)52-37-14-10-8-12-33(37)35-24-28(44(4,5)6)16-19-39(35)52/h7-25H,1-6H3.
What are the key properties of 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole?
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole has a molecular weight of 700.80 g/mol, XLogP of 13.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 142489616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).