3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile

C46H26F3N7 — CID 142465982

IUPAC3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1
InChIInChI=1S/C46H26F3N7/c47-46(48,49)37-26-43(56-39-13-4-2-11-33(39)36-24-31(15-17-41(36)56)45-53-20-7-21-54-45)42(25-34(37)29-9-5-8-28(22-29)27-50)55-38-12-3-1-10-32(38)35-23-30(14-16-40(35)55)44-51-18-6-19-52-44/h1-26H
InChIKeyAQSKZTXBCSXMFJ-UHFFFAOYSA-N
MW733.76 g/mol
LogP11.35
Rot. Bonds5

About 3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile

3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142465982) has the molecular formula C46H26F3N7 and a molecular weight of 733.76 g/mol. Its IUPAC name is 3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID142465982
Molecular FormulaC46H26F3N7
Molecular Weight733.76 g/mol
Exact Mass733.22
IUPAC Name3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1
InChIInChI=1S/C46H26F3N7/c47-46(48,49)37-26-43(56-39-13-4-2-11-33(39)36-24-31(15-17-41(36)56)45-53-20-7-21-54-45)42(25-34(37)29-9-5-8-28(22-29)27-50)55-38-12-3-1-10-32(38)35-23-30(14-16-40(35)55)44-51-18-6-19-52-44/h1-26H
InChIKeyAQSKZTXBCSXMFJ-UHFFFAOYSA-N
XLogP11.35
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.76
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 146984250
5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146238202
3-[4,5-bis[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 142465766
2-[9-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155377871
3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377610
3-[4-[2-[9-[4-(3-cyanophenyl)-2-(2-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-2-phenylcarbazol-3-yl]-3-phenylcarbazol-9-yl]-5-(3-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 146892582
5-[9-[5-(3-cyanophenyl)-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238206
3-[2,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 142465777
3,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 137386643
3-[3,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377672
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155377796

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile (CID 142465982) is 3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is AQSKZTXBCSXMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26F3N7/c47-46(48,49)37-26-43(56-39-13-4-2-11-33(39)36-24-31(15-17-41(36)56)45-53-20-7-21-54-45)42(25-34(37)29-9-5-8-28(22-29)27-50)55-38-12-3-1-10-32(38)35-23-30(14-16-40(35)55)44-51-18-6-19-52-44/h1-26H.
What are the key properties of 3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile?
3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 733.76 g/mol, XLogP of 11.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142465982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).