11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid

C66H40BClN2O2S2 — CID 158790830

About 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid

11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid (PubChem CID 158790830) has the molecular formula C66H40BClN2O2S2 and a molecular weight of 1003.46 g/mol. Its IUPAC name is 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid.

Molecular Properties

• Compound Name: 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid
• PubChem CID: 158790830
• Molecular Formula: C66H40BClN2O2S2
• Molecular Weight: 1003.46 g/mol
• Exact Mass: 1002.23
• IUPAC Name: 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid
• SMILES: Clc1c2ccccc2nc2c1sc1ccccc12.OB(O)c1ccc2c3ccccc3c3ccccc3c2c1.c1ccc2c(-c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4ccccc4c3nc2c1
• InChI: InChI=1S/C33H19NS.C18H13BO2.C15H8ClNS/c1-2-11-23-21(9-1)22-10-3-4-12-24(22)28-19-20(17-18-25(23)28)31-26-13-5-7-15-29(26)34-32-27-14-6-8-16-30(27)35-33(31)32;20-19(21)12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;16-13-9-5-1-3-7-11(9)17-14-10-6-2-4-8-12(10)18-15(13)14/h1-19H;1-11,20-21H;1-8H
• InChIKey: ISGGRZXLMTVGPD-UHFFFAOYSA-N
• XLogP: 17.81
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.46
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid?

The IUPAC name of 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid (CID 158790830) is 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid.

What is the SMILES notation for 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid?

The canonical SMILES for 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid is Clc1c2ccccc2nc2c1sc1ccccc12.OB(O)c1ccc2c3ccccc3c3ccccc3c2c1.c1ccc2c(-c3ccc4c5ccccc5c5ccccc5c4c3)c3sc4ccccc4c3nc2c1.

What is the InChIKey of 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid?

The InChIKey is ISGGRZXLMTVGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19NS.C18H13BO2.C15H8ClNS/c1-2-11-23-21(9-1)22-10-3-4-12-24(22)28-19-20(17-18-25(23)28)31-26-13-5-7-15-29(26)34-32-27-14-6-8-16-30(27)35-33(31)32;20-19(21)12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;16-13-9-5-1-3-7-11(9)17-14-10-6-2-4-8-12(10)18-15(13)14/h1-19H;1-11,20-21H;1-8H.

What are the key properties of 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid?

11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid has a molecular weight of 1003.46 g/mol, XLogP of 17.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-[1]benzothiolo[3,2-b]quinoline;11-triphenylen-2-yl-[1]benzothiolo[3,2-b]quinoline;triphenylen-2-ylboronic acid is sourced from PubChem (CID 158790830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).