3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile

C74H77N5 — CID 140878395

IUPAC3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)c1
InChIInChI=1S/C74H77N5/c1-69(2,3)47-20-26-60-54(37-47)55-38-48(70(4,5)6)21-27-61(55)77(60)66-35-46(45-32-44(43-75)33-53(34-45)76-19)36-67(78-62-28-22-49(71(7,8)9)39-56(62)57-40-50(72(10,11)12)23-29-63(57)78)68(66)79-64-30-24-51(73(13,14)15)41-58(64)59-42-52(74(16,17)18)25-31-65(59)79/h20-42H,1-18H3
InChIKeyDQYRZOAJCDDPIZ-UHFFFAOYSA-N
MW1036.46 g/mol
LogP20.85
Rot. Bonds4

About 3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile

3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 140878395) has the molecular formula C74H77N5 and a molecular weight of 1036.46 g/mol. Its IUPAC name is 3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID140878395
Molecular FormulaC74H77N5
Molecular Weight1036.46 g/mol
Exact Mass1035.62
IUPAC Name3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)c1
InChIInChI=1S/C74H77N5/c1-69(2,3)47-20-26-60-54(37-47)55-38-48(70(4,5)6)21-27-61(55)77(60)66-35-46(45-32-44(43-75)33-53(34-45)76-19)36-67(78-62-28-22-49(71(7,8)9)39-56(62)57-40-50(72(10,11)12)23-29-63(57)78)68(66)79-64-30-24-51(73(13,14)15)41-58(64)59-42-52(74(16,17)18)25-31-65(59)79/h20-42H,1-18H3
InChIKeyDQYRZOAJCDDPIZ-UHFFFAOYSA-N
XLogP20.85
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.46
LogP ≤ 520.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 169284741
4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140705058
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
5-[3-(3-cyano-5-isocyanophenyl)-5-[6-[3-(3-cyano-5-isocyanophenyl)-5-(3,5-diisocyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284899
bis[3,5-di(carbazol-9-yl)phenyl]-diphenylsilane;9-(4-tert-butylphenyl)-3,6-ditritylcarbazole;3-[3,5-di(carbazol-9-yl)phenyl]-5-isocyanobenzonitrile
CID 165028527
3-[4-[4-[2-(3-cyanophenyl)phenyl]-6-[3-(3,6-ditert-butylcarbazol-9-yl)-4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 169035530
3-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 169035918
3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035973
2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153462530
2-(3-tert-butylcarbazol-9-yl)-3-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-5-isocyanobenzonitrile
CID 161108157
5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153302732
4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 166831232

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile (CID 140878395) is 3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)c1.
What is the InChIKey of 3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is DQYRZOAJCDDPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H77N5/c1-69(2,3)47-20-26-60-54(37-47)55-38-48(70(4,5)6)21-27-61(55)77(60)66-35-46(45-32-44(43-75)33-53(34-45)76-19)36-67(78-62-28-22-49(71(7,8)9)39-56(62)57-40-50(72(10,11)12)23-29-63(57)78)68(66)79-64-30-24-51(73(13,14)15)41-58(64)59-42-52(74(16,17)18)25-31-65(59)79/h20-42H,1-18H3.
What are the key properties of 3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 1036.46 g/mol, XLogP of 20.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 140878395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).