bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole

C117H72N6O3S3 — CID 160534888

About bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole

bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole (PubChem CID 160534888) has the molecular formula C117H72N6O3S3 and a molecular weight of 1706.10 g/mol. Its IUPAC name is bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole.

Molecular Properties

• Compound Name: bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole
• PubChem CID: 160534888
• Molecular Formula: C117H72N6O3S3
• Molecular Weight: 1706.10 g/mol
• Exact Mass: 1704.48
• IUPAC Name: bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CSCc1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CSCc1ccc(-c3cccc4oc5ccccc5c34)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CSCc1ccc(-c3cccc4oc5ccccc5c34)cc1-2
• InChI: InChI=1S/3C39H24N2OS/c2*1-40-27-15-18-36-34(21-27)31-7-2-4-10-35(31)41(36)28-16-17-29-26(19-28)23-43-22-25-14-13-24(20-33(25)29)30-9-6-12-38-39(30)32-8-3-5-11-37(32)42-38;1-40-28-13-16-37-34(21-28)31-6-2-4-8-36(31)41(37)29-14-15-30-27(18-29)23-43-22-26-11-10-24(19-33(26)30)25-12-17-39-35(20-25)32-7-3-5-9-38(32)42-39/h3*2-21H,22-23H2
• InChIKey: QWAHVBBRIVTEFA-UHFFFAOYSA-N
• XLogP: 33.94
• TPSA: 67.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1706.10
LogP ≤ 5	33.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole?

The IUPAC name of bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole (CID 160534888) is bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole.

What is the SMILES notation for bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole?

The canonical SMILES for bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CSCc1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CSCc1ccc(-c3cccc4oc5ccccc5c34)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CSCc1ccc(-c3cccc4oc5ccccc5c34)cc1-2.

What is the InChIKey of bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole?

The InChIKey is QWAHVBBRIVTEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C39H24N2OS/c2*1-40-27-15-18-36-34(21-27)31-7-2-4-10-35(31)41(36)28-16-17-29-26(19-28)23-43-22-25-14-13-24(20-33(25)29)30-9-6-12-38-39(30)32-8-3-5-11-37(32)42-38;1-40-28-13-16-37-34(21-28)31-6-2-4-8-36(31)41(37)29-14-15-30-27(18-29)23-43-22-26-11-10-24(19-33(26)30)25-12-17-39-35(20-25)32-7-3-5-9-38(32)42-39/h3*2-21H,22-23H2.

What are the key properties of bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole?

bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole has a molecular weight of 1706.10 g/mol, XLogP of 33.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole is sourced from PubChem (CID 160534888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).