5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile

C59H37N5 — CID 126730512

IUPAC5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C59H37N5/c60-38-45-35-46(63-57-22-12-9-19-51(57)52-36-47(32-34-58(52)63)64-55-20-10-7-17-49(55)50-18-8-11-21-56(50)64)31-33-48(45)41-27-23-39(24-28-41)40-25-29-43(30-26-40)54-37-53(42-13-3-1-4-14-42)61-59(62-54)44-15-5-2-6-16-44/h1-37H
InChIKeyALKBBWWNYPBRDD-UHFFFAOYSA-N
MW815.98 g/mol
LogP14.88
Rot. Bonds7

About 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile

5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile (PubChem CID 126730512) has the molecular formula C59H37N5 and a molecular weight of 815.98 g/mol. Its IUPAC name is 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
PubChem CID126730512
Molecular FormulaC59H37N5
Molecular Weight815.98 g/mol
Exact Mass815.30
IUPAC Name5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C59H37N5/c60-38-45-35-46(63-57-22-12-9-19-51(57)52-36-47(32-34-58(52)63)64-55-20-10-7-17-49(55)50-18-8-11-21-56(50)64)31-33-48(45)41-27-23-39(24-28-41)40-25-29-43(30-26-40)54-37-53(42-13-3-1-4-14-42)61-59(62-54)44-15-5-2-6-16-44/h1-37H
InChIKeyALKBBWWNYPBRDD-UHFFFAOYSA-N
XLogP14.88
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.98
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734782
5-[3-carbazol-9-yl-6-(3,6-diisocyanocarbazol-9-yl)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 140779506
5-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126730529
9-[6-carbazol-9-yl-9-[4-[4-[2-cyano-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734537
9-[6-(3-cyanocarbazol-9-yl)-9-[4-[3-cyano-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 126734523
2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 126734981
2-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzonitrile
CID 126730086
5-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476292
2-[4-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734719
5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzene-1,3-dicarbonitrile
CID 126730094
2-[4-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734753
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416

Frequently Asked Questions

What is the IUPAC name of 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile (CID 126730512) is 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)ccc1-c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
The InChIKey is ALKBBWWNYPBRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5/c60-38-45-35-46(63-57-22-12-9-19-51(57)52-36-47(32-34-58(52)63)64-55-20-10-7-17-49(55)50-18-8-11-21-56(50)64)31-33-48(45)41-27-23-39(24-28-41)40-25-29-43(30-26-40)54-37-53(42-13-3-1-4-14-42)61-59(62-54)44-15-5-2-6-16-44/h1-37H.
What are the key properties of 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile?
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile has a molecular weight of 815.98 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 126730512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).