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

C90H44N14 — CID 153432173

About 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

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 (PubChem CID 153432173) has the molecular formula C90H44N14 and a molecular weight of 1321.44 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 153432173
• Molecular Formula: C90H44N14
• Molecular Weight: 1321.44 g/mol
• Exact Mass: 1320.39
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-n3c4ccc(-c5cc(C#N)cc([N+]#[C-])c5)cc4c4cc(-c5cc(C#N)cc([N+]#[C-])c5)ccc43)c(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4c4cc(-c5cc(C#N)cc([N+]#[C-])c5)ccc43)c2)c1
• InChI: InChI=1S/C90H44N14/c1-96-72-17-11-16-61(39-72)62-18-24-82(103-84-26-20-65(70-34-57(52-94)37-74(41-70)98-3)46-79(84)80-47-66(21-27-85(80)103)71-35-58(53-95)38-75(42-71)99-4)76(43-62)81-48-67(90-101-88(59-12-7-5-8-13-59)100-89(102-90)60-14-9-6-10-15-60)23-29-87(81)104-83-25-19-63(68-31-54(49-91)30-55(32-68)50-92)44-77(83)78-45-64(22-28-86(78)104)69-33-56(51-93)36-73(40-69)97-2/h5-48H
• InChIKey: GNFUSZRJQDDBNI-UHFFFAOYSA-N
• XLogP: 22.63
• TPSA: 184.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1321.44
LogP ≤ 5	22.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1cccc(-c2ccc(-n3c4ccc(-c5cc(C#N)cc([N+]#[C-])c5)cc4c4cc(-c5cc(C#N)cc([N+]#[C-])c5)ccc43)c(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4c4cc(-c5cc(C#N)cc([N+]#[C-])c5)ccc43)c2)c1.

What is the InChIKey of 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?

The InChIKey is GNFUSZRJQDDBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H44N14/c1-96-72-17-11-16-61(39-72)62-18-24-82(103-84-26-20-65(70-34-57(52-94)37-74(41-70)98-3)46-79(84)80-47-66(21-27-85(80)103)71-35-58(53-95)38-75(42-71)99-4)76(43-62)81-48-67(90-101-88(59-12-7-5-8-13-59)100-89(102-90)60-14-9-6-10-15-60)23-29-87(81)104-83-25-19-63(68-31-54(49-91)30-55(32-68)50-92)44-77(83)78-45-64(22-28-86(78)104)69-33-56(51-93)36-73(40-69)97-2/h5-48H.

What are the key properties of 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?

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 has a molecular weight of 1321.44 g/mol, XLogP of 22.63, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 153432173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).