10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide

C39H24N2O3S — CID 140727967

About 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide

10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide (PubChem CID 140727967) has the molecular formula C39H24N2O3S and a molecular weight of 600.70 g/mol. Its IUPAC name is 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide.

Molecular Properties

• Compound Name: 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
• PubChem CID: 140727967
• Molecular Formula: C39H24N2O3S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.15
• IUPAC Name: 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CS(=O)(=O)Cc1ccc(-c3ccc4c(c3)oc3ccccc34)cc1-2
• InChI: InChI=1S/C39H24N2O3S/c1-40-28-13-17-37-35(21-28)31-6-2-4-8-36(31)41(37)29-14-16-30-27(18-29)23-45(42,43)22-26-11-10-24(19-34(26)30)25-12-15-33-32-7-3-5-9-38(32)44-39(33)20-25/h2-21H,22-23H2
• InChIKey: QMVJPMBDMIIOGJ-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	10.00
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 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?

The IUPAC name of 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide (CID 140727967) is 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide.

What is the SMILES notation for 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?

The canonical SMILES for 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CS(=O)(=O)Cc1ccc(-c3ccc4c(c3)oc3ccccc34)cc1-2.

What is the InChIKey of 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?

The InChIKey is QMVJPMBDMIIOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O3S/c1-40-28-13-17-37-35(21-28)31-6-2-4-8-36(31)41(37)29-14-16-30-27(18-29)23-45(42,43)22-26-11-10-24(19-34(26)30)25-12-15-33-32-7-3-5-9-38(32)44-39(33)20-25/h2-21H,22-23H2.

What are the key properties of 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?

10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide has a molecular weight of 600.70 g/mol, XLogP of 10.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide is sourced from PubChem (CID 140727967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).