3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole

C56H34N2O3S — CID 140711796

About 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole

3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole (PubChem CID 140711796) has the molecular formula C56H34N2O3S and a molecular weight of 814.97 g/mol. Its IUPAC name is 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole
• PubChem CID: 140711796
• Molecular Formula: C56H34N2O3S
• Molecular Weight: 814.97 g/mol
• Exact Mass: 814.23
• IUPAC Name: 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C3(c5cc(-c6ccc(S(=O)(=O)c7ccccc7)cc6)ccc5O4)c4ccccc4-c4ccccc43)ccc1n2-c1ccccc1
• InChI: InChI=1S/C56H34N2O3S/c1-57-40-25-29-53-47(35-40)46-32-37(22-28-52(46)58(53)41-12-4-2-5-13-41)39-24-31-55-51(34-39)56(48-18-10-8-16-44(48)45-17-9-11-19-49(45)56)50-33-38(23-30-54(50)61-55)36-20-26-43(27-21-36)62(59,60)42-14-6-3-7-15-42/h2-35H
• InChIKey: QGRSYLTWQFUKKL-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 52.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.97
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole?

The IUPAC name of 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole (CID 140711796) is 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole.

What is the SMILES notation for 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole?

The canonical SMILES for 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc4c(c3)C3(c5cc(-c6ccc(S(=O)(=O)c7ccccc7)cc6)ccc5O4)c4ccccc4-c4ccccc43)ccc1n2-c1ccccc1.

What is the InChIKey of 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole?

The InChIKey is QGRSYLTWQFUKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2O3S/c1-57-40-25-29-53-47(35-40)46-32-37(22-28-52(46)58(53)41-12-4-2-5-13-41)39-24-31-55-51(34-39)56(48-18-10-8-16-44(48)45-17-9-11-19-49(45)56)50-33-38(23-30-54(50)61-55)36-20-26-43(27-21-36)62(59,60)42-14-6-3-7-15-42/h2-35H.

What are the key properties of 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole?

3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole has a molecular weight of 814.97 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole is sourced from PubChem (CID 140711796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).