3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile

C93H56N8 — CID 157073153

IUPAC3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C)ccc1-c1ccc(-c2ccc(C#N)cc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C93H56N8/c1-57-35-42-64(79(49-57)95-2)59-37-44-74(93(51-59)101-90-47-40-62(98-84-31-15-7-23-69(84)70-24-8-16-32-85(70)98)54-77(90)78-55-63(41-48-91(78)101)99-86-33-17-9-25-71(86)72-26-10-18-34-87(72)99)73-43-36-58(56-94)50-92(73)100-88-45-38-60(96-80-27-11-3-19-65(80)66-20-4-12-28-81(66)96)52-75(88)76-53-61(39-46-89(76)100)97-82-29-13-5-21-67(82)68-22-6-14-30-83(68)97/h3-55H,1H3
InChIKeyGFBMKPONDCFFAY-UHFFFAOYSA-N
MW1285.53 g/mol
LogP24.33
Rot. Bonds8

About 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile

3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile (PubChem CID 157073153) has the molecular formula C93H56N8 and a molecular weight of 1285.53 g/mol. Its IUPAC name is 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile
PubChem CID157073153
Molecular FormulaC93H56N8
Molecular Weight1285.53 g/mol
Exact Mass1284.46
IUPAC Name3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C)ccc1-c1ccc(-c2ccc(C#N)cc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1
InChIInChI=1S/C93H56N8/c1-57-35-42-64(79(49-57)95-2)59-37-44-74(93(51-59)101-90-47-40-62(98-84-31-15-7-23-69(84)70-24-8-16-32-85(70)98)54-77(90)78-55-63(41-48-91(78)101)99-86-33-17-9-25-71(86)72-26-10-18-34-87(72)99)73-43-36-58(56-94)50-92(73)100-88-45-38-60(96-80-27-11-3-19-65(80)66-20-4-12-28-81(66)96)52-75(88)76-53-61(39-46-89(76)100)97-82-29-13-5-21-67(82)68-22-6-14-30-83(68)97/h3-55H,1H3
InChIKeyGFBMKPONDCFFAY-UHFFFAOYSA-N
XLogP24.33
TPSA57.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.53
LogP ≤ 524.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile with MolForge

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Related Compounds

3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2,4-dimethylphenyl)phenyl]benzonitrile
CID 158410931
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 162088323
4-[3-[4-cyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
CID 161491172
4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile
CID 140903301
9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
CID 155605099
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
7-carbazol-9-yl-9-[2-(4-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958797
6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-5-isocyanopyridine-3-carbonitrile;6-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-5-isocyanopyridine-3-carbonitrile;6-[4-(3,6-dimethylcarbazol-9-yl)phenyl]-5-isocyanopyridine-3-carbonitrile
CID 161136547
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 142533865
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604221

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile?
The IUPAC name of 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile (CID 157073153) is 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile is [C-]#[N+]c1cc(C)ccc1-c1ccc(-c2ccc(C#N)cc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.
What is the InChIKey of 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile?
The InChIKey is GFBMKPONDCFFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H56N8/c1-57-35-42-64(79(49-57)95-2)59-37-44-74(93(51-59)101-90-47-40-62(98-84-31-15-7-23-69(84)70-24-8-16-32-85(70)98)54-77(90)78-55-63(41-48-91(78)101)99-86-33-17-9-25-71(86)72-26-10-18-34-87(72)99)73-43-36-58(56-94)50-92(73)100-88-45-38-60(96-80-27-11-3-19-65(80)66-20-4-12-28-81(66)96)52-75(88)76-53-61(39-46-89(76)100)97-82-29-13-5-21-67(82)68-22-6-14-30-83(68)97/h3-55H,1H3.
What are the key properties of 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile?
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile has a molecular weight of 1285.53 g/mol, XLogP of 24.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 157073153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).