2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile

C122H66N16 — CID 126734620

About 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile

2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile (PubChem CID 126734620) has the molecular formula C122H66N16 and a molecular weight of 1755.98 g/mol. Its IUPAC name is 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 126734620
• Molecular Formula: C122H66N16
• Molecular Weight: 1755.98 g/mol
• Exact Mass: 1754.57
• IUPAC Name: 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cccc(-c2cc(-c3cc(C#N)c(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9c(c8)c8cc(-n%10c%11ccccc%11c%11ccccc%11%10)ccc8n9-c8c(C#N)cc(-c9cc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc8C#N)ccc76)ccc54)c(C#N)c3)nc(-c3cccc(C#N)c3)n2)c1
• InChI: InChI=1S/C122H66N16/c123-67-73-21-19-27-79(53-73)104-66-106(132-122(130-104)80-28-20-22-74(54-80)68-124)82-57-85(71-127)120(86(58-82)72-128)138-116-50-44-88(134-109-37-15-9-31-93(109)94-32-10-16-38-110(94)134)62-100(116)102-64-90(46-52-118(102)138)136-112-40-18-12-34-96(112)98-60-78(42-48-114(98)136)77-41-47-113-97(59-77)95-33-11-17-39-111(95)135(113)89-45-51-117-101(63-89)99-61-87(133-107-35-13-7-29-91(107)92-30-8-14-36-108(92)133)43-49-115(99)137(117)119-83(69-125)55-81(56-84(119)70-126)105-65-103(75-23-3-1-4-24-75)129-121(131-105)76-25-5-2-6-26-76/h1-66H
• InChIKey: JHTFPPJNYXCLKS-UHFFFAOYSA-N
• XLogP: 28.75
• TPSA: 223.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.98
LogP ≤ 5	28.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile (CID 126734620) is 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile is N#Cc1cccc(-c2cc(-c3cc(C#N)c(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccc9c(c8)c8cc(-n%10c%11ccccc%11c%11ccccc%11%10)ccc8n9-c8c(C#N)cc(-c9cc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc8C#N)ccc76)ccc54)c(C#N)c3)nc(-c3cccc(C#N)c3)n2)c1.

What is the InChIKey of 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile?

The InChIKey is JHTFPPJNYXCLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H66N16/c123-67-73-21-19-27-79(53-73)104-66-106(132-122(130-104)80-28-20-22-74(54-80)68-124)82-57-85(71-127)120(86(58-82)72-128)138-116-50-44-88(134-109-37-15-9-31-93(109)94-32-10-16-38-110(94)134)62-100(116)102-64-90(46-52-118(102)138)136-112-40-18-12-34-96(112)98-60-78(42-48-114(98)136)77-41-47-113-97(59-77)95-33-11-17-39-111(95)135(113)89-45-51-117-101(63-89)99-61-87(133-107-35-13-7-29-91(107)92-30-8-14-36-108(92)133)43-49-115(99)137(117)119-83(69-125)55-81(56-84(119)70-126)105-65-103(75-23-3-1-4-24-75)129-121(131-105)76-25-5-2-6-26-76/h1-66H.

What are the key properties of 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile?

2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1755.98 g/mol, XLogP of 28.75, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126734620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).