3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole

C43H27N3O — CID 140711735

About 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole

3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole (PubChem CID 140711735) has the molecular formula C43H27N3O and a molecular weight of 601.71 g/mol. Its IUPAC name is 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole.

Molecular Properties

• Compound Name: 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole
• PubChem CID: 140711735
• Molecular Formula: C43H27N3O
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.22
• IUPAC Name: 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3O4)ccc1n2-c1cccnc1
• InChI: InChI=1S/C43H27N3O/c1-44-33-20-22-40-36(27-33)35-25-29(18-21-39(35)46(40)34-15-10-24-45-28-34)30-19-23-42-38(26-30)43(31-11-4-2-5-12-31,32-13-6-3-7-14-32)37-16-8-9-17-41(37)47-42/h2-28H
• InChIKey: GWIVGGIOYUCRJW-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 31.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole?

The IUPAC name of 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole (CID 140711735) is 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole.

What is the SMILES notation for 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole?

The canonical SMILES for 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3O4)ccc1n2-c1cccnc1.

What is the InChIKey of 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole?

The InChIKey is GWIVGGIOYUCRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3O/c1-44-33-20-22-40-36(27-33)35-25-29(18-21-39(35)46(40)34-15-10-24-45-28-34)30-19-23-42-38(26-30)43(31-11-4-2-5-12-31,32-13-6-3-7-14-32)37-16-8-9-17-41(37)47-42/h2-28H.

What are the key properties of 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole?

3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole has a molecular weight of 601.71 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,9-diphenylxanthen-2-yl)-6-isocyano-9-pyridin-3-ylcarbazole is sourced from PubChem (CID 140711735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).