4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile

C85H46F5N7 — CID 152939777

IUPAC4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
SMILESN#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C85H46F5N7/c86-81-80(82(87)84(89)85(90)83(81)88)65-46-79(97-76-44-51(94-70-29-13-5-21-57(70)58-22-6-14-30-71(58)94)35-39-63(76)64-40-36-52(45-77(64)97)95-72-31-15-7-23-59(72)60-24-8-16-32-73(60)95)78(41-48(65)47-91)96-74-42-49(92-66-25-9-1-17-53(66)54-18-2-10-26-67(54)92)33-37-61(74)62-38-34-50(43-75(62)96)93-68-27-11-3-19-55(68)56-20-4-12-28-69(56)93/h1-46H
InChIKeyUMOQZJWISFCNIY-UHFFFAOYSA-N
MW1260.34 g/mol
LogP22.50
Rot. Bonds7

About 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile

4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile (PubChem CID 152939777) has the molecular formula C85H46F5N7 and a molecular weight of 1260.34 g/mol. Its IUPAC name is 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile.

Molecular Properties

Compound Name4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
PubChem CID152939777
Molecular FormulaC85H46F5N7
Molecular Weight1260.34 g/mol
Exact Mass1259.37
IUPAC Name4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
SMILESN#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C85H46F5N7/c86-81-80(82(87)84(89)85(90)83(81)88)65-46-79(97-76-44-51(94-70-29-13-5-21-57(70)58-22-6-14-30-71(58)94)35-39-63(76)64-40-36-52(45-77(64)97)95-72-31-15-7-23-59(72)60-24-8-16-32-73(60)95)78(41-48(65)47-91)96-74-42-49(92-66-25-9-1-17-53(66)54-18-2-10-26-67(54)92)33-37-61(74)62-38-34-50(43-75(62)96)93-68-27-11-3-19-55(68)56-20-4-12-28-69(56)93/h1-46H
InChIKeyUMOQZJWISFCNIY-UHFFFAOYSA-N
XLogP22.50
TPSA53.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.34
LogP ≤ 522.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 153027335
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154960014
4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile
CID 139420026
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 134300622
2,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154959693
4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 134292574
5-[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-phenyl-2-pyridin-4-ylbenzonitrile
CID 138566451
5-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155080617
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 138735931
2-[2,6-bis(trifluoromethyl)phenyl]-4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 137393375
9-[5-[2-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile
CID 154958901
2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 153303201

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The IUPAC name of 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile (CID 152939777) is 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile.
What is the SMILES notation for 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The canonical SMILES for 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile is N#Cc1cc(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)c(-n2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)cc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
The InChIKey is UMOQZJWISFCNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H46F5N7/c86-81-80(82(87)84(89)85(90)83(81)88)65-46-79(97-76-44-51(94-70-29-13-5-21-57(70)58-22-6-14-30-71(58)94)35-39-63(76)64-40-36-52(45-77(64)97)95-72-31-15-7-23-59(72)60-24-8-16-32-73(60)95)78(41-48(65)47-91)96-74-42-49(92-66-25-9-1-17-53(66)54-18-2-10-26-67(54)92)33-37-61(74)62-38-34-50(43-75(62)96)93-68-27-11-3-19-55(68)56-20-4-12-28-69(56)93/h1-46H.
What are the key properties of 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile?
4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile has a molecular weight of 1260.34 g/mol, XLogP of 22.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile is sourced from PubChem (CID 152939777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).