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

C85H49N9 — CID 166759243

IUPAC3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ncc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1C#N
InChIInChI=1S/C85H49N9/c86-49-52-18-17-27-57(71(52)50-87)70-48-85(94-82-42-38-55(91-76-32-13-5-23-62(76)63-24-6-14-33-77(63)91)46-68(82)69-47-56(39-43-83(69)94)92-78-34-15-7-25-64(78)65-26-8-16-35-79(65)92)88-51-84(70)93-80-40-36-53(89-72-28-9-1-19-58(72)59-20-2-10-29-73(59)89)44-66(80)67-45-54(37-41-81(67)93)90-74-30-11-3-21-60(74)61-22-4-12-31-75(61)90/h1-48,51H
InChIKeyRIICFVYARSTHBS-UHFFFAOYSA-N
MW1196.39 g/mol
LogP21.07
Rot. Bonds7

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

3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile (PubChem CID 166759243) has the molecular formula C85H49N9 and a molecular weight of 1196.39 g/mol. Its IUPAC name is 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile
PubChem CID166759243
Molecular FormulaC85H49N9
Molecular Weight1196.39 g/mol
Exact Mass1195.41
IUPAC Name3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ncc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1C#N
InChIInChI=1S/C85H49N9/c86-49-52-18-17-27-57(71(52)50-87)70-48-85(94-82-42-38-55(91-76-32-13-5-23-62(76)63-24-6-14-33-77(63)91)46-68(82)69-47-56(39-43-83(69)94)92-78-34-15-7-25-64(78)65-26-8-16-35-79(65)92)88-51-84(70)93-80-40-36-53(89-72-28-9-1-19-58(72)59-20-2-10-29-73(59)89)44-66(80)67-45-54(37-41-81(67)93)90-74-30-11-3-21-60(74)61-22-4-12-31-75(61)90/h1-48,51H
InChIKeyRIICFVYARSTHBS-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

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Related Compounds

2-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544203
2-[2,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546475
3-[2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 159452208
3,6-di(carbazol-9-yl)-9-[5-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-pyridinyl]carbazole
CID 175978291
9-[2-[3-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-4-carbonitrile
CID 154958336
3-(3-carbazol-9-yl-9-phenylcarbazol-2-yl)benzene-1,2-dicarbonitrile
CID 134604425
2-bromo-5-(3-carbazol-9-ylcarbazol-9-yl)pyridine-4-carbonitrile
CID 142753936
3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile;3-[2,5-bis(2,7-diphenylcarbazol-9-yl)-4-pyridinyl]benzonitrile;3-[2,5-bis(2-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile;3-[2,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 159913359
2-[2,5-bis[3-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146546497
2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 142452327
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 126735062
9-[3-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 154958508

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile (CID 166759243) is 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile is N#Cc1cccc(-c2cc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)ncc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1C#N.
What is the InChIKey of 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
The InChIKey is RIICFVYARSTHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H49N9/c86-49-52-18-17-27-57(71(52)50-87)70-48-85(94-82-42-38-55(91-76-32-13-5-23-62(76)63-24-6-14-33-77(63)91)46-68(82)69-47-56(39-43-83(69)94)92-78-34-15-7-25-64(78)65-26-8-16-35-79(65)92)88-51-84(70)93-80-40-36-53(89-72-28-9-1-19-58(72)59-20-2-10-29-73(59)89)44-66(80)67-45-54(37-41-81(67)93)90-74-30-11-3-21-60(74)61-22-4-12-31-75(61)90/h1-48,51H.
What are the key properties of 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
3-[2,5-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 3-[2,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 166759243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).