3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole

C50H31N3 — CID 123347422

About 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole

3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole (PubChem CID 123347422) has the molecular formula C50H31N3 and a molecular weight of 673.82 g/mol. Its IUPAC name is 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole
• PubChem CID: 123347422
• Molecular Formula: C50H31N3
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.25
• IUPAC Name: 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccc(-c5ccccc5)cc4c(-c4cccnc4)c4ccc(-c5ccccc5)cc34)ccc1n2-c1ccccc1
• InChI: InChI=1S/C50H31N3/c1-51-39-22-26-48-44(31-39)43-30-37(21-25-47(43)53(48)40-17-9-4-10-18-40)49-41-23-19-36(34-14-7-3-8-15-34)29-46(41)50(38-16-11-27-52-32-38)42-24-20-35(28-45(42)49)33-12-5-2-6-13-33/h2-32H
• InChIKey: AHAHEYGFGJKAGH-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 22.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole?

The IUPAC name of 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole (CID 123347422) is 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole.

What is the SMILES notation for 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole?

The canonical SMILES for 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccc(-c5ccccc5)cc4c(-c4cccnc4)c4ccc(-c5ccccc5)cc34)ccc1n2-c1ccccc1.

What is the InChIKey of 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole?

The InChIKey is AHAHEYGFGJKAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3/c1-51-39-22-26-48-44(31-39)43-30-37(21-25-47(43)53(48)40-17-9-4-10-18-40)49-41-23-19-36(34-14-7-3-8-15-34)29-46(41)50(38-16-11-27-52-32-38)42-24-20-35(28-45(42)49)33-12-5-2-6-13-33/h2-32H.

What are the key properties of 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole?

3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole has a molecular weight of 673.82 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-diphenyl-10-pyridin-3-ylanthracen-9-yl)-6-isocyano-9-phenylcarbazole is sourced from PubChem (CID 123347422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).