2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile

C71H45N5 — CID 139420018

IUPAC2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C71H45N5/c72-46-57-43-70(76-67-37-33-55(49-23-11-3-12-24-49)41-60(67)61-42-56(34-38-68(61)76)50-25-13-4-14-26-50)62(64-45-63(51-27-15-5-16-28-51)73-71(74-64)52-29-17-6-18-30-52)44-69(57)75-65-35-31-53(47-19-7-1-8-20-47)39-58(65)59-40-54(32-36-66(59)75)48-21-9-2-10-22-48/h1-45H
InChIKeyGNESAPNHZOSLDA-UHFFFAOYSA-N
MW968.18 g/mol
LogP18.21
Rot. Bonds9

About 2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile

2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile (PubChem CID 139420018) has the molecular formula C71H45N5 and a molecular weight of 968.18 g/mol. Its IUPAC name is 2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
PubChem CID139420018
Molecular FormulaC71H45N5
Molecular Weight968.18 g/mol
Exact Mass967.37
IUPAC Name2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C71H45N5/c72-46-57-43-70(76-67-37-33-55(49-23-11-3-12-24-49)41-60(67)61-42-56(34-38-68(61)76)50-25-13-4-14-26-50)62(64-45-63(51-27-15-5-16-28-51)73-71(74-64)52-29-17-6-18-30-52)44-69(57)75-65-35-31-53(47-19-7-1-8-20-47)39-58(65)59-40-54(32-36-66(59)75)48-21-9-2-10-22-48/h1-45H
InChIKeyGNESAPNHZOSLDA-UHFFFAOYSA-N
XLogP18.21
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.18
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 139419759
2-(4,6-diphenylpyrimidin-2-yl)-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 155217531
2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216461
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421307
9-[2-cyano-4-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155217704
3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014674
5-[9-[2-cyano-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]-5-(6-phenyl-2-pyridinyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155216463
4-[9-[2-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 155463043
2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734578
2,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138730540
2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476269
2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
CID 126734425

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile (CID 139420018) is 2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile is N#Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
The InChIKey is GNESAPNHZOSLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H45N5/c72-46-57-43-70(76-67-37-33-55(49-23-11-3-12-24-49)41-60(67)61-42-56(34-38-68(61)76)50-25-13-4-14-26-50)62(64-45-63(51-27-15-5-16-28-51)73-71(74-64)52-29-17-6-18-30-52)44-69(57)75-65-35-31-53(47-19-7-1-8-20-47)39-58(65)59-40-54(32-36-66(59)75)48-21-9-2-10-22-48/h1-45H.
What are the key properties of 2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile?
2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile has a molecular weight of 968.18 g/mol, XLogP of 18.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3,6-diphenylcarbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 139420018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).