9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile

C45H26N6 — CID 171421501

About 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile (PubChem CID 171421501) has the molecular formula C45H26N6 and a molecular weight of 650.75 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile
• PubChem CID: 171421501
• Molecular Formula: C45H26N6
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.22
• IUPAC Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile
• SMILES: [C-]#[N+]C1(C#N)c2cc(-c3cc(-c4cccnc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C45H26N6/c1-47-45(28-46)40-26-32(19-20-38(40)39-21-18-29-11-8-9-17-37(29)41(39)45)34-23-35(33-16-10-22-48-27-33)25-36(24-34)44-50-42(30-12-4-2-5-13-30)49-43(51-44)31-14-6-3-7-15-31/h2-27H
• InChIKey: JUMWFWSTTUHSIM-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile?

The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile (CID 171421501) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile.

What is the SMILES notation for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile?

The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile is [C-]#[N+]C1(C#N)c2cc(-c3cc(-c4cccnc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2ccc3ccccc3c21.

What is the InChIKey of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile?

The InChIKey is JUMWFWSTTUHSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N6/c1-47-45(28-46)40-26-32(19-20-38(40)39-21-18-29-11-8-9-17-37(29)41(39)45)34-23-35(33-16-10-22-48-27-33)25-36(24-34)44-50-42(30-12-4-2-5-13-30)49-43(51-44)31-14-6-3-7-15-31/h2-27H.

What are the key properties of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile?

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile has a molecular weight of 650.75 g/mol, XLogP of 10.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile is sourced from PubChem (CID 171421501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).