4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

C45H25F2N7 — CID 148646626

IUPAC4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c(-c2cc(F)cc(F)c2)cc1-n1c2ccccc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C45H25F2N7/c46-31-19-29(20-32(47)24-31)35-25-42(53-38-9-3-1-7-33(38)36-21-27(11-13-40(36)53)44-49-15-5-16-50-44)30(26-48)23-43(35)54-39-10-4-2-8-34(39)37-22-28(12-14-41(37)54)45-51-17-6-18-52-45/h1-25H
InChIKeyNLBUPSPSJJSZPE-UHFFFAOYSA-N
MW701.74 g/mol
LogP10.61
Rot. Bonds5

About 4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile

4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 148646626) has the molecular formula C45H25F2N7 and a molecular weight of 701.74 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
PubChem CID148646626
Molecular FormulaC45H25F2N7
Molecular Weight701.74 g/mol
Exact Mass701.21
IUPAC Name4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c(-c2cc(F)cc(F)c2)cc1-n1c2ccccc2c2cc(-c3ncccn3)ccc21
InChIInChI=1S/C45H25F2N7/c46-31-19-29(20-32(47)24-31)35-25-42(53-38-9-3-1-7-33(38)36-21-27(11-13-40(36)53)44-49-15-5-16-50-44)30(26-48)23-43(35)54-39-10-4-2-8-34(39)37-22-28(12-14-41(37)54)45-51-17-6-18-52-45/h1-25H
InChIKeyNLBUPSPSJJSZPE-UHFFFAOYSA-N
XLogP10.61
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.74
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-isocyanophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 155646815
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137386760
2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile;4-(2,6-difluorophenyl)-2,5-bis(2-pyrimidin-2-ylcarbazol-9-yl)benzonitrile;4-(2,6-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 157252069
2,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142502046
9-[4-(3,5-difluorophenyl)-2-methyl-3-(3-pyrimidin-2-ylcarbazol-9-yl)phenyl]-3-pyrimidin-2-ylcarbazole
CID 159302244
2-(3,5-difluorophenyl)-4,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 154959925
4-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 146982199
4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis[3-(2-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 154959931
2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(4-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
CID 139523708
3-(2,6-difluorophenyl)-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 154959875
5-[3-[3-[6-[9-[4-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-cyano-2-(3,5-difluorophenyl)phenyl]-7-(6-phenyl-2-pyridinyl)carbazol-2-yl]-2-phenyl-3-pyridinyl]-5-phenylphenyl]carbazol-9-yl]-4-(3,5-difluorophenyl)-2-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]benzonitrile
CID 154959912
4-[2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546458

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile (CID 148646626) is 4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4ncccn4)ccc32)c(-c2cc(F)cc(F)c2)cc1-n1c2ccccc2c2cc(-c3ncccn3)ccc21.
What is the InChIKey of 4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is NLBUPSPSJJSZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F2N7/c46-31-19-29(20-32(47)24-31)35-25-42(53-38-9-3-1-7-33(38)36-21-27(11-13-40(36)53)44-49-15-5-16-50-44)30(26-48)23-43(35)54-39-10-4-2-8-34(39)37-22-28(12-14-41(37)54)45-51-17-6-18-52-45/h1-25H.
What are the key properties of 4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile?
4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 701.74 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-2,5-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 148646626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).