3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile

C54H54F3N3 — CID 155377995

IUPAC3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-c4cccc(C#N)c4)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c3C(F)(F)F)c2c1
InChIInChI=1S/C54H54F3N3/c1-50(2,3)35-16-20-39-40-21-17-36(51(4,5)6)28-44(40)59(43(39)27-35)47-25-34(33-15-13-14-32(24-33)31-58)26-48(49(47)54(55,56)57)60-45-29-37(52(7,8)9)18-22-41(45)42-23-19-38(30-46(42)60)53(10,11)12/h13-30H,1-12H3
InChIKeyMOJGSTCMCMAJNR-UHFFFAOYSA-N
MW802.04 g/mol
LogP15.63
Rot. Bonds3

About 3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile

3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155377995) has the molecular formula C54H54F3N3 and a molecular weight of 802.04 g/mol. Its IUPAC name is 3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155377995
Molecular FormulaC54H54F3N3
Molecular Weight802.04 g/mol
Exact Mass801.43
IUPAC Name3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-c4cccc(C#N)c4)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c3C(F)(F)F)c2c1
InChIInChI=1S/C54H54F3N3/c1-50(2,3)35-16-20-39-40-21-17-36(51(4,5)6)28-44(40)59(43(39)27-35)47-25-34(33-15-13-14-32(24-33)31-58)26-48(49(47)54(55,56)57)60-45-29-37(52(7,8)9)18-22-41(45)42-23-19-38(30-46(42)60)53(10,11)12/h13-30H,1-12H3
InChIKeyMOJGSTCMCMAJNR-UHFFFAOYSA-N
XLogP15.63
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.04
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3-cyanophenyl)carbazol-2-yl]benzonitrile
CID 146238055
5-[9-[3-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238063
3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237861
3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238232
3-[3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis(2-phenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis(3-phenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 160603792
2,6-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155377522
2,6-bis[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 159473488
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
CID 146238034
3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238097
5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300612
5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 139538793

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile (CID 155377995) is 3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-c4cccc(C#N)c4)cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)c3C(F)(F)F)c2c1.
What is the InChIKey of 3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is MOJGSTCMCMAJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54F3N3/c1-50(2,3)35-16-20-39-40-21-17-36(51(4,5)6)28-44(40)59(43(39)27-35)47-25-34(33-15-13-14-32(24-33)31-58)26-48(49(47)54(55,56)57)60-45-29-37(52(7,8)9)18-22-41(45)42-23-19-38(30-46(42)60)53(10,11)12/h13-30H,1-12H3.
What are the key properties of 3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile?
3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 802.04 g/mol, XLogP of 15.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155377995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).