4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile

C27H26BrFN2 — CID 154621448

IUPAC4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(Br)cc(F)c1C#N
InChIInChI=1S/C27H26BrFN2/c1-26(2,3)16-7-9-23-19(11-16)20-12-17(27(4,5)6)8-10-24(20)31(23)25-14-18(28)13-22(29)21(25)15-30/h7-14H,1-6H3
InChIKeyBGCRHTKOFAHIKJ-UHFFFAOYSA-N
MW477.42 g/mol
LogP8.15
Rot. Bonds1

About 4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile

4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile (PubChem CID 154621448) has the molecular formula C27H26BrFN2 and a molecular weight of 477.42 g/mol. Its IUPAC name is 4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile
PubChem CID154621448
Molecular FormulaC27H26BrFN2
Molecular Weight477.42 g/mol
Exact Mass476.13
IUPAC Name4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(Br)cc(F)c1C#N
InChIInChI=1S/C27H26BrFN2/c1-26(2,3)16-7-9-23-19(11-16)20-12-17(27(4,5)6)8-10-24(20)31(23)25-14-18(28)13-22(29)21(25)15-30/h7-14H,1-6H3
InChIKeyBGCRHTKOFAHIKJ-UHFFFAOYSA-N
XLogP8.15
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287557
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292888
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile
CID 134292886
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386438
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295573
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
9-(4-bromophenyl)-3,6-ditert-butylcarbazole
CID 139082644
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533
4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 166831232
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile?
The IUPAC name of 4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile (CID 154621448) is 4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile.
What is the SMILES notation for 4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile?
The canonical SMILES for 4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(Br)cc(F)c1C#N.
What is the InChIKey of 4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile?
The InChIKey is BGCRHTKOFAHIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrFN2/c1-26(2,3)16-7-9-23-19(11-16)20-12-17(27(4,5)6)8-10-24(20)31(23)25-14-18(28)13-22(29)21(25)15-30/h7-14H,1-6H3.
What are the key properties of 4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile?
4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile has a molecular weight of 477.42 g/mol, XLogP of 8.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile is sourced from PubChem (CID 154621448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).