4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile

C85H49N9 — CID 166759079

IUPAC4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cncc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1C#N
InChIInChI=1S/C85H49N9/c86-48-53-34-33-52(43-54(53)49-87)85-83(93-79-39-35-55(89-71-25-9-1-17-59(71)60-18-2-10-26-72(60)89)44-67(79)68-45-56(36-40-80(68)93)90-73-27-11-3-19-61(73)62-20-4-12-28-74(62)90)50-88-51-84(85)94-81-41-37-57(91-75-29-13-5-21-63(75)64-22-6-14-30-76(64)91)46-69(81)70-47-58(38-42-82(70)94)92-77-31-15-7-23-65(77)66-24-8-16-32-78(66)92/h1-47,50-51H
InChIKeyQNRDBTJQZOVMFE-UHFFFAOYSA-N
MW1196.39 g/mol
LogP21.07
Rot. Bonds7

About 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile

4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile (PubChem CID 166759079) has the molecular formula C85H49N9 and a molecular weight of 1196.39 g/mol. Its IUPAC name is 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile
PubChem CID166759079
Molecular FormulaC85H49N9
Molecular Weight1196.39 g/mol
Exact Mass1195.41
IUPAC Name4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cncc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1C#N
InChIInChI=1S/C85H49N9/c86-48-53-34-33-52(43-54(53)49-87)85-83(93-79-39-35-55(89-71-25-9-1-17-59(71)60-18-2-10-26-72(60)89)44-67(79)68-45-56(36-40-80(68)93)90-73-27-11-3-19-61(73)62-20-4-12-28-74(62)90)50-88-51-84(85)94-81-41-37-57(91-75-29-13-5-21-63(75)64-22-6-14-30-76(64)91)46-69(81)70-47-58(38-42-82(70)94)92-77-31-15-7-23-65(77)66-24-8-16-32-78(66)92/h1-47,50-51H
InChIKeyQNRDBTJQZOVMFE-UHFFFAOYSA-N
XLogP21.07
TPSA90.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.39
LogP ≤ 521.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759136
4-[2,3,5-tris(3-carbazol-9-ylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759220
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903142
4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile;4-[3,5-bis(2,7-diphenylcarbazol-9-yl)-4-pyridinyl]benzonitrile;4-[3,5-bis(2-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile;4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 159435033
5-[4-cyano-2,6-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 139538809
4-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-pyridinyl]benzonitrile
CID 146409612
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile
CID 140903115
2-bromo-5-(3-carbazol-9-ylcarbazol-9-yl)pyridine-4-carbonitrile
CID 142753936
4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 160513961
4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546484
6-carbazol-9-yl-9-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 149191639

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile (CID 166759079) is 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2c(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cncc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1C#N.
What is the InChIKey of 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
The InChIKey is QNRDBTJQZOVMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H49N9/c86-48-53-34-33-52(43-54(53)49-87)85-83(93-79-39-35-55(89-71-25-9-1-17-59(71)60-18-2-10-26-72(60)89)44-67(79)68-45-56(36-40-80(68)93)90-73-27-11-3-19-61(73)62-20-4-12-28-74(62)90)50-88-51-84(85)94-81-41-37-57(91-75-29-13-5-21-63(75)64-22-6-14-30-76(64)91)46-69(81)70-47-58(38-42-82(70)94)92-77-31-15-7-23-65(77)66-24-8-16-32-78(66)92/h1-47,50-51H.
What are the key properties of 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile has a molecular weight of 1196.39 g/mol, XLogP of 21.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 166759079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).