4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile

C85H53N9 — CID 139420026

IUPAC4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile
SMILESCc1cc(-c2cc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)cc2C#N)nc(C)n1
InChIInChI=1S/C85H53N9/c1-51-43-71(88-52(2)87-51)70-49-85(94-82-47-56(91-76-31-15-7-23-62(76)63-24-8-16-32-77(63)91)37-41-68(82)69-42-38-57(48-83(69)94)92-78-33-17-9-25-64(78)65-26-10-18-34-79(65)92)84(44-53(70)50-86)93-80-45-54(89-72-27-11-3-19-58(72)59-20-4-12-28-73(59)89)35-39-66(80)67-40-36-55(46-81(67)93)90-74-29-13-5-21-60(74)61-22-6-14-30-75(61)90/h3-49H,1-2H3
InChIKeyNHGNKCNRPYPKPG-UHFFFAOYSA-N
MW1200.42 g/mol
LogP21.21
Rot. Bonds7

About 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile

4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile (PubChem CID 139420026) has the molecular formula C85H53N9 and a molecular weight of 1200.42 g/mol. Its IUPAC name is 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile
PubChem CID139420026
Molecular FormulaC85H53N9
Molecular Weight1200.42 g/mol
Exact Mass1199.44
IUPAC Name4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile
SMILESCc1cc(-c2cc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)cc2C#N)nc(C)n1
InChIInChI=1S/C85H53N9/c1-51-43-71(88-52(2)87-51)70-49-85(94-82-47-56(91-76-31-15-7-23-62(76)63-24-8-16-32-77(63)91)37-41-68(82)69-42-38-57(48-83(69)94)92-78-33-17-9-25-64(78)65-26-10-18-34-79(65)92)84(44-53(70)50-86)93-80-45-54(89-72-27-11-3-19-58(72)59-20-4-12-28-73(59)89)35-39-66(80)67-40-36-55(46-81(67)93)90-74-29-13-5-21-60(74)61-22-6-14-30-75(61)90/h3-49H,1-2H3
InChIKeyNHGNKCNRPYPKPG-UHFFFAOYSA-N
XLogP21.21
TPSA79.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.42
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile
CID 139419778
4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 152939777
2-(2,6-dimethyl-4-pyridinyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 134292728
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4,5-bis(2-phenylcarbazol-9-yl)benzonitrile
CID 138729657
4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 134292574
2-[2,6-bis(2-cyanophenyl)pyrimidin-4-yl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 126735062
4,5-bis(3-carbazol-9-ylcarbazol-9-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 153027335
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-(2-methylcarbazol-9-yl)benzonitrile
CID 134476238
2-(4,6-dimethyl-1,3,5-triazin-2-yl)-5-(2-phenylcarbazol-9-yl)benzonitrile
CID 134508120
4-(2,6-dimethylpyrimidin-4-yl)-2,6-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 139419917
5-[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-phenyl-2-pyridin-4-ylbenzonitrile
CID 138566451
9-[2-[6-(2-carbazol-9-ylphenyl)-2-methylpyrimidin-4-yl]phenyl]carbazole
CID 138393255

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile (CID 139420026) is 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile is Cc1cc(-c2cc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)cc2C#N)nc(C)n1.
What is the InChIKey of 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile?
The InChIKey is NHGNKCNRPYPKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H53N9/c1-51-43-71(88-52(2)87-51)70-49-85(94-82-47-56(91-76-31-15-7-23-62(76)63-24-8-16-32-77(63)91)37-41-68(82)69-42-38-57(48-83(69)94)92-78-33-17-9-25-64(78)65-26-10-18-34-79(65)92)84(44-53(70)50-86)93-80-45-54(89-72-27-11-3-19-58(72)59-20-4-12-28-73(59)89)35-39-66(80)67-40-36-55(46-81(67)93)90-74-29-13-5-21-60(74)61-22-6-14-30-75(61)90/h3-49H,1-2H3.
What are the key properties of 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile?
4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile has a molecular weight of 1200.42 g/mol, XLogP of 21.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,6-dimethylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 139420026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).