4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile

C29H26N4 — CID 140705058

IUPAC4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C29H26N4/c1-28(2,3)20-8-10-25-22(14-20)23-15-21(29(4,5)6)9-11-26(23)33(25)27-19(17-31)12-18(16-30)13-24(27)32-7/h8-15H,1-6H3
InChIKeyMVWBMJPTRYKZMA-UHFFFAOYSA-N
MW430.56 g/mol
LogP7.67
Rot. Bonds1

About 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile

4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 140705058) has the molecular formula C29H26N4 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
PubChem CID140705058
Molecular FormulaC29H26N4
Molecular Weight430.56 g/mol
Exact Mass430.22
IUPAC Name4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C29H26N4/c1-28(2,3)20-8-10-25-22(14-20)23-15-21(29(4,5)6)9-11-26(23)33(25)27-19(17-31)12-18(16-30)13-24(27)32-7/h8-15H,1-6H3
InChIKeyMVWBMJPTRYKZMA-UHFFFAOYSA-N
XLogP7.67
TPSA56.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140720965
4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140827081
3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 140878395
2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-[2'-[4-(3-tert-butyl-6-phenylcarbazol-9-yl)-3-cyano-5-isocyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-3-isocyanobenzonitrile
CID 140704973
3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile
CID 153462667
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140704996
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461992
5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 139550446
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541
2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]-3-isocyanobenzonitrile
CID 157192825

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?
The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile (CID 140705058) is 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?
The InChIKey is MVWBMJPTRYKZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4/c1-28(2,3)20-8-10-25-22(14-20)23-15-21(29(4,5)6)9-11-26(23)33(25)27-19(17-31)12-18(16-30)13-24(27)32-7/h8-15H,1-6H3.
What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?
4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 430.56 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 140705058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).