3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile

C140H118N12 — CID 159755123

IUPAC3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c3ccccc3n(-c3ccccc3)c2c1-c1ccc(C#N)c(C#N)c1.[C-]#[N+]c1c(C#N)cccc1-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc2c3ccccc3n(-c3c(C)cccc3C)c12.[C-]#[N+]c1cc(C#N)cc(-c2c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc3c4ccccc4n(-c4ccccc4)c23)c1
InChIInChI=1S/C48H42N4.2C46H38N4/c1-29-14-12-15-30(2)45(29)52-41-19-11-10-17-35(41)39-26-34(27-40(46(39)52)36-18-13-16-31(28-49)44(36)50-9)51-42-22-20-32(47(3,4)5)24-37(42)38-25-33(48(6,7)8)21-23-43(38)51;1-45(2,3)31-17-20-40-37(26-31)38-27-32(46(4,5)6)18-21-41(38)50(40)42-22-19-36-35-15-11-12-16-39(35)49(34-13-9-8-10-14-34)44(36)43(42)30-23-29(28-47)24-33(25-30)48-7;1-45(2,3)32-18-21-40-37(25-32)38-26-33(46(4,5)6)19-22-41(38)50(40)42-23-20-36-35-14-10-11-15-39(35)49(34-12-8-7-9-13-34)44(36)43(42)29-16-17-30(27-47)31(24-29)28-48/h10-27H,1-8H3;8-27H,1-6H3;7-26H,1-6H3
InChIKeyNEDVNVBBOQCOPF-UHFFFAOYSA-N
MW1968.57 g/mol
LogP37.63
Rot. Bonds9

About 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile

3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile (PubChem CID 159755123) has the molecular formula C140H118N12 and a molecular weight of 1968.57 g/mol. Its IUPAC name is 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile
PubChem CID159755123
Molecular FormulaC140H118N12
Molecular Weight1968.57 g/mol
Exact Mass1966.96
IUPAC Name3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c3ccccc3n(-c3ccccc3)c2c1-c1ccc(C#N)c(C#N)c1.[C-]#[N+]c1c(C#N)cccc1-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc2c3ccccc3n(-c3c(C)cccc3C)c12.[C-]#[N+]c1cc(C#N)cc(-c2c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc3c4ccccc4n(-c4ccccc4)c23)c1
InChIInChI=1S/C48H42N4.2C46H38N4/c1-29-14-12-15-30(2)45(29)52-41-19-11-10-17-35(41)39-26-34(27-40(46(39)52)36-18-13-16-31(28-49)44(36)50-9)51-42-22-20-32(47(3,4)5)24-37(42)38-25-33(48(6,7)8)21-23-43(38)51;1-45(2,3)31-17-20-40-37(26-31)38-27-32(46(4,5)6)18-21-41(38)50(40)42-22-19-36-35-15-11-12-16-39(35)49(34-13-9-8-10-14-34)44(36)43(42)30-23-29(28-47)24-33(25-30)48-7;1-45(2,3)32-18-21-40-37(25-32)38-26-33(46(4,5)6)19-22-41(38)50(40)42-23-20-36-35-14-10-11-15-39(35)49(34-12-8-7-9-13-34)44(36)43(42)29-16-17-30(27-47)31(24-29)28-48/h10-27H,1-8H3;8-27H,1-6H3;7-26H,1-6H3
InChIKeyNEDVNVBBOQCOPF-UHFFFAOYSA-N
XLogP37.63
TPSA133.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms152
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001968.57
LogP ≤ 537.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile with MolForge

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Related Compounds

1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 159858777
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile
CID 134604326
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877357
3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile
CID 140877338
5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155628177
4-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877351
5-[3-carbazol-9-yl-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 134598218
5-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 134598305
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 169045265
3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile
CID 140877355
3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile
CID 134598309
3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 140878395

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile (CID 159755123) is 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c3ccccc3n(-c3ccccc3)c2c1-c1ccc(C#N)c(C#N)c1.[C-]#[N+]c1c(C#N)cccc1-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc2c3ccccc3n(-c3c(C)cccc3C)c12.[C-]#[N+]c1cc(C#N)cc(-c2c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc3c4ccccc4n(-c4ccccc4)c23)c1.
What is the InChIKey of 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile?
The InChIKey is NEDVNVBBOQCOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4.2C46H38N4/c1-29-14-12-15-30(2)45(29)52-41-19-11-10-17-35(41)39-26-34(27-40(46(39)52)36-18-13-16-31(28-49)44(36)50-9)51-42-22-20-32(47(3,4)5)24-37(42)38-25-33(48(6,7)8)21-23-43(38)51;1-45(2,3)31-17-20-40-37(26-31)38-27-32(46(4,5)6)18-21-41(38)50(40)42-22-19-36-35-15-11-12-16-39(35)49(34-13-9-8-10-14-34)44(36)43(42)30-23-29(28-47)24-33(25-30)48-7;1-45(2,3)32-18-21-40-37(25-32)38-26-33(46(4,5)6)19-22-41(38)50(40)42-23-20-36-35-14-10-11-15-39(35)49(34-12-8-7-9-13-34)44(36)43(42)29-16-17-30(27-47)31(24-29)28-48/h10-27H,1-8H3;8-27H,1-6H3;7-26H,1-6H3.
What are the key properties of 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile?
3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile has a molecular weight of 1968.57 g/mol, XLogP of 37.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 159755123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).