2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile

C65H37N9 — CID 155217429

IUPAC2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
SMILESCc1cc(C)nc(-c2cc(-n3c4cc(-c5ccc(C#N)cc5)ccc4c4ccc(-c5ccc(C#N)cc5)cc43)c(C#N)c(-n3c4cc(-c5ccc(C#N)cc5)ccc4c4ccc(-c5ccc(C#N)cc5)cc43)c2)n1
InChIInChI=1S/C65H37N9/c1-39-27-40(2)72-65(71-39)53-32-63(73-59-28-49(45-11-3-41(34-66)4-12-45)19-23-54(59)55-24-20-50(29-60(55)73)46-13-5-42(35-67)6-14-46)58(38-70)64(33-53)74-61-30-51(47-15-7-43(36-68)8-16-47)21-25-56(61)57-26-22-52(31-62(57)74)48-17-9-44(37-69)10-18-48/h3-33H,1-2H3
InChIKeySVXZKVXXWPDGTJ-UHFFFAOYSA-N
MW944.07 g/mol
LogP14.98
Rot. Bonds7

About 2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile

2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (PubChem CID 155217429) has the molecular formula C65H37N9 and a molecular weight of 944.07 g/mol. Its IUPAC name is 2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
PubChem CID155217429
Molecular FormulaC65H37N9
Molecular Weight944.07 g/mol
Exact Mass943.32
IUPAC Name2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
SMILESCc1cc(C)nc(-c2cc(-n3c4cc(-c5ccc(C#N)cc5)ccc4c4ccc(-c5ccc(C#N)cc5)cc43)c(C#N)c(-n3c4cc(-c5ccc(C#N)cc5)ccc4c4ccc(-c5ccc(C#N)cc5)cc43)c2)n1
InChIInChI=1S/C65H37N9/c1-39-27-40(2)72-65(71-39)53-32-63(73-59-28-49(45-11-3-41(34-66)4-12-45)19-23-54(59)55-24-20-50(29-60(55)73)46-13-5-42(35-67)6-14-46)58(38-70)64(33-53)74-61-30-51(47-15-7-43(36-68)8-16-47)21-25-56(61)57-26-22-52(31-62(57)74)48-17-9-44(37-69)10-18-48/h3-33H,1-2H3
InChIKeySVXZKVXXWPDGTJ-UHFFFAOYSA-N
XLogP14.98
TPSA154.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.07
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217681
4-(4,6-dimethylpyrimidin-2-yl)-2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 155217685
3-[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155014684
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 162119976
2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 158698213
5-[9-[4-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-dimethylpyrimidin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155217506
9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 140846709
2,6-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134293067
3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134293116
5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155014756
2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142502030
4-(4,6-dimethylpyrimidin-2-yl)-2-(2-methylcarbazol-9-yl)benzonitrile
CID 146699426

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (CID 155217429) is 2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is Cc1cc(C)nc(-c2cc(-n3c4cc(-c5ccc(C#N)cc5)ccc4c4ccc(-c5ccc(C#N)cc5)cc43)c(C#N)c(-n3c4cc(-c5ccc(C#N)cc5)ccc4c4ccc(-c5ccc(C#N)cc5)cc43)c2)n1.
What is the InChIKey of 2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The InChIKey is SVXZKVXXWPDGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H37N9/c1-39-27-40(2)72-65(71-39)53-32-63(73-59-28-49(45-11-3-41(34-66)4-12-45)19-23-54(59)55-24-20-50(29-60(55)73)46-13-5-42(35-67)6-14-46)58(38-70)64(33-53)74-61-30-51(47-15-7-43(36-68)8-16-47)21-25-56(61)57-26-22-52(31-62(57)74)48-17-9-44(37-69)10-18-48/h3-33H,1-2H3.
What are the key properties of 2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile has a molecular weight of 944.07 g/mol, XLogP of 14.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 155217429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).