3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C126H70N16 — CID 155217452

IUPAC3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESCc1cc(C)nc(-c2c(-n3c4cc(-c5cccc(C#N)c5)ccc4c4ccc(-c5cccc(C#N)c5)cc43)cc(C#N)cc2-n2c3cc(-c4cccc(C#N)c4)ccc3c3cc(-c4cc(-c5ccc6c7ccccc7n(-c7cc(C#N)cc(-n8c9ccccc9c9ccc(-c%10ccc(C#N)cc%10)cc98)c7-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6c5)ccc4C#N)c(-c4cccc(C#N)c4)cc32)n1
InChIInChI=1S/C126H70N16/c1-75-49-76(2)136-125(135-75)123-121(141-115-60-92(87-25-13-17-78(50-87)68-128)40-46-102(115)103-47-41-93(61-116(103)141)88-26-14-18-79(51-88)69-129)56-83(73-133)57-122(123)142-117-62-94(89-27-15-19-80(52-89)70-130)43-48-104(117)108-64-107(106(65-118(108)142)96-28-16-20-81(53-96)71-131)105-58-90(37-38-97(105)74-134)95-42-45-101-99-30-10-12-32-112(99)140(114(101)63-95)120-55-82(72-132)54-119(124(120)126-137-109(85-21-5-3-6-22-85)66-110(138-126)86-23-7-4-8-24-86)139-111-31-11-9-29-98(111)100-44-39-91(59-113(100)139)84-35-33-77(67-127)34-36-84/h3-66H,1-2H3
InChIKeyXLBULFYRCTUZEP-UHFFFAOYSA-N
MW1808.06 g/mol
LogP29.58
Rot. Bonds15

About 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile

3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 155217452) has the molecular formula C126H70N16 and a molecular weight of 1808.06 g/mol. Its IUPAC name is 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
PubChem CID155217452
Molecular FormulaC126H70N16
Molecular Weight1808.06 g/mol
Exact Mass1806.60
IUPAC Name3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESCc1cc(C)nc(-c2c(-n3c4cc(-c5cccc(C#N)c5)ccc4c4ccc(-c5cccc(C#N)c5)cc43)cc(C#N)cc2-n2c3cc(-c4cccc(C#N)c4)ccc3c3cc(-c4cc(-c5ccc6c7ccccc7n(-c7cc(C#N)cc(-n8c9ccccc9c9ccc(-c%10ccc(C#N)cc%10)cc98)c7-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6c5)ccc4C#N)c(-c4cccc(C#N)c4)cc32)n1
InChIInChI=1S/C126H70N16/c1-75-49-76(2)136-125(135-75)123-121(141-115-60-92(87-25-13-17-78(50-87)68-128)40-46-102(115)103-47-41-93(61-116(103)141)88-26-14-18-79(51-88)69-129)56-83(73-133)57-122(123)142-117-62-94(89-27-15-19-80(52-89)70-130)43-48-104(117)108-64-107(106(65-118(108)142)96-28-16-20-81(53-96)71-131)105-58-90(37-38-97(105)74-134)95-42-45-101-99-30-10-12-32-112(99)140(114(101)63-95)120-55-82(72-132)54-119(124(120)126-137-109(85-21-5-3-6-22-85)66-110(138-126)86-23-7-4-8-24-86)139-111-31-11-9-29-98(111)100-44-39-91(59-113(100)139)84-35-33-77(67-127)34-36-84/h3-66H,1-2H3
InChIKeyXLBULFYRCTUZEP-UHFFFAOYSA-N
XLogP29.58
TPSA261.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.06
LogP ≤ 529.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile with MolForge

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Related Compounds

3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile;3,5-bis[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile;3-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]benzonitrile;3-[3-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)-5-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 159022948
4-[9-[5-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 149167739
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile;3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile;3,5-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile;4-(4,6-dimethylpyrimidin-2-yl)-3,5-bis[3-(4-methylphenyl)carbazol-9-yl]benzonitrile;4-(4,6-diphenylpyrimidin-2-yl)-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 157496712
5-[2-[9-[5-cyano-4-(3-cyanophenyl)-2-(2-phenylcarbazol-9-yl)phenyl]-2-phenylcarbazol-3-yl]-3-phenylcarbazol-9-yl]-2-(3-cyanophenyl)-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 146237934
5-[9-[5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155014756
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 147296748
4-[9-[5-cyano-3-[2-(2,4-dicyanophenyl)carbazol-9-yl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134321342
3-carbazol-9-yl-4-(3-cyanophenyl)-5-[2-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 142466016
4-(3-cyanophenyl)-3,5-bis[2-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 146237957
3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 158785105
4,5-bis[2-(4-cyanophenyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216774
3-[3-[2-[9-[3-[2,7-bis(2-cyanophenyl)carbazol-9-yl]-5-cyano-2-(6-phenyl-2-pyridinyl)phenyl]-7-(2-cyanophenyl)carbazol-2-yl]-3-cyanophenyl]-6-(2-cyanophenyl)carbazol-9-yl]-5-[3-(2-cyanophenyl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216621

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 155217452) is 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is Cc1cc(C)nc(-c2c(-n3c4cc(-c5cccc(C#N)c5)ccc4c4ccc(-c5cccc(C#N)c5)cc43)cc(C#N)cc2-n2c3cc(-c4cccc(C#N)c4)ccc3c3cc(-c4cc(-c5ccc6c7ccccc7n(-c7cc(C#N)cc(-n8c9ccccc9c9ccc(-c%10ccc(C#N)cc%10)cc98)c7-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6c5)ccc4C#N)c(-c4cccc(C#N)c4)cc32)n1.
What is the InChIKey of 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The InChIKey is XLBULFYRCTUZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H70N16/c1-75-49-76(2)136-125(135-75)123-121(141-115-60-92(87-25-13-17-78(50-87)68-128)40-46-102(115)103-47-41-93(61-116(103)141)88-26-14-18-79(51-88)69-129)56-83(73-133)57-122(123)142-117-62-94(89-27-15-19-80(52-89)70-130)43-48-104(117)108-64-107(106(65-118(108)142)96-28-16-20-81(53-96)71-131)105-58-90(37-38-97(105)74-134)95-42-45-101-99-30-10-12-32-112(99)140(114(101)63-95)120-55-82(72-132)54-119(124(120)126-137-109(85-21-5-3-6-22-85)66-110(138-126)86-23-7-4-8-24-86)139-111-31-11-9-29-98(111)100-44-39-91(59-113(100)139)84-35-33-77(67-127)34-36-84/h3-66H,1-2H3.
What are the key properties of 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 1808.06 g/mol, XLogP of 29.58, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-cyano-2-(4,6-dimethylpyrimidin-2-yl)phenyl]-2,7-bis(3-cyanophenyl)carbazol-3-yl]-4-cyanophenyl]carbazol-9-yl]-5-[2-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 155217452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).