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

C68H33N9 — CID 169284899

IUPAC5-[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
SMILES[C-]#[N+]c1cc(C#N)cc(-c2cc(-c3cc(C#N)cc(C#N)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C#N)cc([N+]#[C-])c6)cc(-c6cc([N+]#[C-])cc([N+]#[C-])c6)c5)ccc3n4-c3ccccc3-c3ccccc3)c2)c1
InChIInChI=1S/C68H33N9/c1-73-59-23-44(40-71)21-50(31-59)55-26-52(25-54(29-55)49-19-42(38-69)18-43(20-49)39-70)47-14-16-67-64(35-47)65-36-48(15-17-68(65)77(67)66-13-9-8-12-63(66)46-10-6-5-7-11-46)53-27-56(51-22-45(41-72)24-60(32-51)74-2)30-57(28-53)58-33-61(75-3)37-62(34-58)76-4/h5-37H
InChIKeyIJZPUAOBTSLERG-UHFFFAOYSA-N
MW976.07 g/mol
LogP18.14
Rot. Bonds8

About 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

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 (PubChem CID 169284899) has the molecular formula C68H33N9 and a molecular weight of 976.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID169284899
Molecular FormulaC68H33N9
Molecular Weight976.07 g/mol
Exact Mass975.29
IUPAC Name5-[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
SMILES[C-]#[N+]c1cc(C#N)cc(-c2cc(-c3cc(C#N)cc(C#N)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C#N)cc([N+]#[C-])c6)cc(-c6cc([N+]#[C-])cc([N+]#[C-])c6)c5)ccc3n4-c3ccccc3-c3ccccc3)c2)c1
InChIInChI=1S/C68H33N9/c1-73-59-23-44(40-71)21-50(31-59)55-26-52(25-54(29-55)49-19-42(38-69)18-43(20-49)39-70)47-14-16-67-64(35-47)65-36-48(15-17-68(65)77(67)66-13-9-8-12-63(66)46-10-6-5-7-11-46)53-27-56(51-22-45(41-72)24-60(32-51)74-2)30-57(28-53)58-33-61(75-3)37-62(34-58)76-4/h5-37H
InChIKeyIJZPUAOBTSLERG-UHFFFAOYSA-N
XLogP18.14
TPSA117.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.07
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-[9-[2-[2-[3,6-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-(3-isocyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153432173
3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 169284731
3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 169284741
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
2-(3,5-diphenylphenyl)-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;3-[6-[4-[7-(3-isocyano-5-phenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-9-phenylcarbazol-2-yl]-5-phenylbenzonitrile
CID 157208195
3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871870
2-[3-[6-[3,5-bis(2-cyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]-5-(2-cyanophenyl)phenyl]benzonitrile
CID 169284695
3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 162500584
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 161364432
3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 158031667
2-[4-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035532
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035969

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(C#N)cc(-c2cc(-c3cc(C#N)cc(C#N)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C#N)cc([N+]#[C-])c6)cc(-c6cc([N+]#[C-])cc([N+]#[C-])c6)c5)ccc3n4-c3ccccc3-c3ccccc3)c2)c1.
What is the InChIKey of 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?
The InChIKey is IJZPUAOBTSLERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H33N9/c1-73-59-23-44(40-71)21-50(31-59)55-26-52(25-54(29-55)49-19-42(38-69)18-43(20-49)39-70)47-14-16-67-64(35-47)65-36-48(15-17-68(65)77(67)66-13-9-8-12-63(66)46-10-6-5-7-11-46)53-27-56(51-22-45(41-72)24-60(32-51)74-2)30-57(28-53)58-33-61(75-3)37-62(34-58)76-4/h5-37H.
What are the key properties of 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?
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 has a molecular weight of 976.07 g/mol, XLogP of 18.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169284899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).