4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile

C78H46N8 — CID 169035845

IUPAC4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc([N+]#[C-])c5)cc4)nc(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)n3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C78H46N8/c1-80-62-38-32-55(33-39-62)61-35-41-67(75(48-61)86-71-23-12-10-21-65(71)69-46-59(37-43-73(69)86)52-16-7-4-8-17-52)78-83-76(56-30-28-54(29-31-56)57-18-13-19-63(44-57)81-2)82-77(84-78)66-40-34-60(53-26-24-50(49-79)25-27-53)47-74(66)85-70-22-11-9-20-64(70)68-45-58(36-42-72(68)85)51-14-5-3-6-15-51/h3-48H
InChIKeyZDWRGCPJPSFHIC-UHFFFAOYSA-N
MW1095.28 g/mol
LogP20.38
Rot. Bonds10

About 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile

4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 169035845) has the molecular formula C78H46N8 and a molecular weight of 1095.28 g/mol. Its IUPAC name is 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID169035845
Molecular FormulaC78H46N8
Molecular Weight1095.28 g/mol
Exact Mass1094.38
IUPAC Name4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc([N+]#[C-])c5)cc4)nc(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)n3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C78H46N8/c1-80-62-38-32-55(33-39-62)61-35-41-67(75(48-61)86-71-23-12-10-21-65(71)69-46-59(37-43-73(69)86)52-16-7-4-8-17-52)78-83-76(56-30-28-54(29-31-56)57-18-13-19-63(44-57)81-2)82-77(84-78)66-40-34-60(53-26-24-50(49-79)25-27-53)47-74(66)85-70-22-11-9-20-64(70)68-45-58(36-42-72(68)85)51-14-5-3-6-15-51/h3-48H
InChIKeyZDWRGCPJPSFHIC-UHFFFAOYSA-N
XLogP20.38
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.28
LogP ≤ 520.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile with MolForge

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Related Compounds

3-[3-(4-cyanophenyl)carbazol-9-yl]-4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 154603045
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 154603143
3-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile;3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2-(4-isocyanophenyl)carbazol-9-yl]benzonitrile;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 161096795
4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 162500642
4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
CID 154603020
3-[9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzonitrile
CID 154603006
3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871870
4-[4-[4,6-bis[4-(4-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170134170
4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-methylphenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
CID 157481674
4-(3,6-diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-isocyanophenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 169287415
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-phenylcarbazol-9-yl)benzonitrile
CID 134476139
4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 163731985

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile (CID 169035845) is 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc([N+]#[C-])c5)cc4)nc(-c4ccc(-c5ccc(C#N)cc5)cc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)n3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)cc1.
What is the InChIKey of 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is ZDWRGCPJPSFHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46N8/c1-80-62-38-32-55(33-39-62)61-35-41-67(75(48-61)86-71-23-12-10-21-65(71)69-46-59(37-43-73(69)86)52-16-7-4-8-17-52)78-83-76(56-30-28-54(29-31-56)57-18-13-19-63(44-57)81-2)82-77(84-78)66-40-34-60(53-26-24-50(49-79)25-27-53)47-74(66)85-70-22-11-9-20-64(70)68-45-58(36-42-72(68)85)51-14-5-3-6-15-51/h3-48H.
What are the key properties of 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile?
4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 1095.28 g/mol, XLogP of 20.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 169035845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).