3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile

C78H44N10 — CID 156679314

About 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile

3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 156679314) has the molecular formula C78H44N10 and a molecular weight of 1121.28 g/mol. Its IUPAC name is 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 156679314
• Molecular Formula: C78H44N10
• Molecular Weight: 1121.28 g/mol
• Exact Mass: 1120.38
• IUPAC Name: 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc([N+]#[C-])c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cnccc2-n2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C#N)c4)ccc32)c1
• InChI: InChI=1S/C78H44N10/c1-81-62-23-11-21-55(39-62)59-27-32-70-66(43-59)67-44-60(56-22-12-24-63(40-56)82-2)28-33-71(67)87(70)74-34-29-61(78-85-76(51-15-5-3-6-16-51)84-77(86-78)52-17-7-4-8-18-52)45-68(74)69-48-83-36-35-75(69)88-72-30-25-57(53-19-9-13-49(37-53)46-79)41-64(72)65-42-58(26-31-73(65)88)54-20-10-14-50(38-54)47-80/h3-45,48H
• InChIKey: VQRGWACVPANHPW-UHFFFAOYSA-N
• XLogP: 19.64
• TPSA: 117.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.28
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile (CID 156679314) is 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile.

What is the SMILES notation for 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile?

The canonical SMILES for 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc([N+]#[C-])c4)ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cnccc2-n2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C#N)c4)ccc32)c1.

What is the InChIKey of 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile?

The InChIKey is VQRGWACVPANHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H44N10/c1-81-62-23-11-21-55(39-62)59-27-32-70-66(43-59)67-44-60(56-22-12-24-63(40-56)82-2)28-33-71(67)87(70)74-34-29-61(78-85-76(51-15-5-3-6-16-51)84-77(86-78)52-17-7-4-8-18-52)45-68(74)69-48-83-36-35-75(69)88-72-30-25-57(53-19-9-13-49(37-53)46-79)41-64(72)65-42-58(26-31-73(65)88)54-20-10-14-50(38-54)47-80/h3-45,48H.

What are the key properties of 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile?

3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 1121.28 g/mol, XLogP of 19.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 156679314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).