2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile

C57H37N3Si — CID 153434967

IUPAC2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc3c2[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(-n2c3ccccc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C57H37N3Si/c1-35-26-28-50-45(30-35)39-14-3-8-21-48(39)59(50)52-32-37(33-53(47(52)34-58)60-49-22-9-4-15-40(49)46-31-36(2)27-29-51(46)60)38-19-13-20-44-43-18-7-12-25-56(43)61(57(38)44)54-23-10-5-16-41(54)42-17-6-11-24-55(42)61/h3-33H,1-2H3
InChIKeyCQUYPNRKAKZHKS-UHFFFAOYSA-N
MW792.03 g/mol
LogP11.37
Rot. Bonds3

About 2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile

2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile (PubChem CID 153434967) has the molecular formula C57H37N3Si and a molecular weight of 792.03 g/mol. Its IUPAC name is 2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile.

Molecular Properties

Compound Name2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile
PubChem CID153434967
Molecular FormulaC57H37N3Si
Molecular Weight792.03 g/mol
Exact Mass791.28
IUPAC Name2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc3c2[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(-n2c3ccccc3c3cc(C)ccc32)c1C#N
InChIInChI=1S/C57H37N3Si/c1-35-26-28-50-45(30-35)39-14-3-8-21-48(39)59(50)52-32-37(33-53(47(52)34-58)60-49-22-9-4-15-40(49)46-31-36(2)27-29-51(46)60)38-19-13-20-44-43-18-7-12-25-56(43)61(57(38)44)54-23-10-5-16-41(54)42-17-6-11-24-55(42)61/h3-33H,1-2H3
InChIKeyCQUYPNRKAKZHKS-UHFFFAOYSA-N
XLogP11.37
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.03
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(3-methylcarbazol-9-yl)-4-[2-(3-phenylphenyl)-3-pyridinyl]benzonitrile
CID 166785155
2,6-bis(2-methylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292741
2,6-bis[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile;4-(2,6-difluorophenyl)-2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile;4-(2,6-difluorophenyl)-2,6-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 161454396
4-(3-cyanophenyl)-2-(3-methylcarbazol-9-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 162180279
2,6-bis(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
CID 139507231
2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
2,6-di(carbazol-9-yl)-4-[2-(3-triphenylsilylcarbazol-9-yl)phenyl]benzonitrile
CID 171722977
3,6-dimethyl-9-[2-[2-(3-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 170060425
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3-methylcarbazole
CID 170201849
2,6-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386832
4-(3-cyanophenyl)-2,6-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 155646771
2,6-bis[2-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386835

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile?
The IUPAC name of 2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile (CID 153434967) is 2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile.
What is the SMILES notation for 2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile?
The canonical SMILES for 2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1cc(-c2cccc3c2[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(-n2c3ccccc3c3cc(C)ccc32)c1C#N.
What is the InChIKey of 2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile?
The InChIKey is CQUYPNRKAKZHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3Si/c1-35-26-28-50-45(30-35)39-14-3-8-21-48(39)59(50)52-32-37(33-53(47(52)34-58)60-49-22-9-4-15-40(49)46-31-36(2)27-29-51(46)60)38-19-13-20-44-43-18-7-12-25-56(43)61(57(38)44)54-23-10-5-16-41(54)42-17-6-11-24-55(42)61/h3-33H,1-2H3.
What are the key properties of 2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile?
2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile has a molecular weight of 792.03 g/mol, XLogP of 11.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-methylcarbazol-9-yl)-4-(5,5'-spirobi[benzo[b][1]benzosilole]-4-yl)benzonitrile is sourced from PubChem (CID 153434967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).