3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole

C76H71F2N — CID 169284758

IUPAC3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole
SMILESCC(C)(C)c1ccccc1-c1cc(-c2ccc3c(c2)c2cc(-c4cc(-c5ccccc5C(C)(C)C)cc(-c5ccccc5C(C)(C)C)c4)ccc2n3-c2ccccc2-c2cc(F)cc(F)c2)cc(-c2ccccc2C(C)(C)C)c1
InChIInChI=1S/C76H71F2N/c1-73(2,3)66-28-18-13-23-59(66)52-37-50(38-53(41-52)60-24-14-19-29-67(60)74(4,5)6)48-33-35-71-64(45-48)65-46-49(34-36-72(65)79(71)70-32-22-17-27-63(70)56-43-57(77)47-58(78)44-56)51-39-54(61-25-15-20-30-68(61)75(7,8)9)42-55(40-51)62-26-16-21-31-69(62)76(10,11)12/h13-47H,1-12H3
InChIKeyKPMHHTFEBFEULN-UHFFFAOYSA-N
MW1036.41 g/mol
LogP21.92
Rot. Bonds8

About 3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole

3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole (PubChem CID 169284758) has the molecular formula C76H71F2N and a molecular weight of 1036.41 g/mol. Its IUPAC name is 3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole
PubChem CID169284758
Molecular FormulaC76H71F2N
Molecular Weight1036.41 g/mol
Exact Mass1035.56
IUPAC Name3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole
SMILESCC(C)(C)c1ccccc1-c1cc(-c2ccc3c(c2)c2cc(-c4cc(-c5ccccc5C(C)(C)C)cc(-c5ccccc5C(C)(C)C)c4)ccc2n3-c2ccccc2-c2cc(F)cc(F)c2)cc(-c2ccccc2C(C)(C)C)c1
InChIInChI=1S/C76H71F2N/c1-73(2,3)66-28-18-13-23-59(66)52-37-50(38-53(41-52)60-24-14-19-29-67(60)74(4,5)6)48-33-35-71-64(45-48)65-46-49(34-36-72(65)79(71)70-32-22-17-27-63(70)56-43-57(77)47-58(78)44-56)51-39-54(61-25-15-20-30-68(61)75(7,8)9)42-55(40-51)62-26-16-21-31-69(62)76(10,11)12/h13-47H,1-12H3
InChIKeyKPMHHTFEBFEULN-UHFFFAOYSA-N
XLogP21.92
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.41
LogP ≤ 521.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,6-bis[3,5-bis(3,5-difluorophenyl)phenyl]-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 169284769
3,6-bis(3,5-difluorophenyl)-9-(2-phenylphenyl)carbazole
CID 169284749
3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(trideuteriomethyl)phenyl]carbazole
CID 169284823
3,6-bis[3,5-bis(3,5-dideuteriophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazole
CID 169284709
9-(2-tert-butylphenyl)-3,6-bis[3-(2-methylphenyl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 170283688
3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole
CID 169284714
5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 170286516
3,6-bis[3-(2-methylphenyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-9-(2-phenylphenyl)carbazole
CID 170283720
3,6-bis[3,5-bis[3-(trifluoromethyl)phenyl]phenyl]-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 170286520
3,6-bis[3,5-bis[3,4,5-tris(trifluoromethyl)phenyl]phenyl]-9-(2-tert-butylphenyl)carbazole
CID 170285666
9-[2-(2-tert-butylphenyl)phenyl]-3,6-bis[3-[2-methyl-5-(trifluoromethyl)phenyl]-5-[5-methyl-2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 170283752
5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284834

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole?
The IUPAC name of 3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole (CID 169284758) is 3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole.
What is the SMILES notation for 3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole?
The canonical SMILES for 3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole is CC(C)(C)c1ccccc1-c1cc(-c2ccc3c(c2)c2cc(-c4cc(-c5ccccc5C(C)(C)C)cc(-c5ccccc5C(C)(C)C)c4)ccc2n3-c2ccccc2-c2cc(F)cc(F)c2)cc(-c2ccccc2C(C)(C)C)c1.
What is the InChIKey of 3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole?
The InChIKey is KPMHHTFEBFEULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H71F2N/c1-73(2,3)66-28-18-13-23-59(66)52-37-50(38-53(41-52)60-24-14-19-29-67(60)74(4,5)6)48-33-35-71-64(45-48)65-46-49(34-36-72(65)79(71)70-32-22-17-27-63(70)56-43-57(77)47-58(78)44-56)51-39-54(61-25-15-20-30-68(61)75(7,8)9)42-55(40-51)62-26-16-21-31-69(62)76(10,11)12/h13-47H,1-12H3.
What are the key properties of 3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole?
3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole has a molecular weight of 1036.41 g/mol, XLogP of 21.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[3,5-bis(2-tert-butylphenyl)phenyl]-9-[2-(3,5-difluorophenyl)phenyl]carbazole is sourced from PubChem (CID 169284758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).