11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene

C38H22BNS2 — CID 174008339

About 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene

11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene (PubChem CID 174008339) has the molecular formula C38H22BNS2 and a molecular weight of 567.55 g/mol. Its IUPAC name is 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene.

Molecular Properties

• Compound Name: 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene
• PubChem CID: 174008339
• Molecular Formula: C38H22BNS2
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.13
• IUPAC Name: 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene
• SMILES: c1ccc2c(c1)B1c3sc4ccccc4c3N(c3csc4ccccc34)c3cc(-c4cccc5ccccc45)cc-2c31
• InChI: InChI=1S/C38H22BNS2/c1-2-12-25-23(10-1)11-9-16-26(25)24-20-30-27-13-3-6-17-31(27)39-36(30)32(21-24)40(33-22-41-34-18-7-4-14-28(33)34)37-29-15-5-8-19-35(29)42-38(37)39/h1-22H
• InChIKey: VBNQQQIFZOKUKQ-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene?

The IUPAC name of 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene (CID 174008339) is 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene.

What is the SMILES notation for 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene?

The canonical SMILES for 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene is c1ccc2c(c1)B1c3sc4ccccc4c3N(c3csc4ccccc34)c3cc(-c4cccc5ccccc45)cc-2c31.

What is the InChIKey of 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene?

The InChIKey is VBNQQQIFZOKUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22BNS2/c1-2-12-25-23(10-1)11-9-16-26(25)24-20-30-27-13-3-6-17-31(27)39-36(30)32(21-24)40(33-22-41-34-18-7-4-14-28(33)34)37-29-15-5-8-19-35(29)42-38(37)39/h1-22H.

What are the key properties of 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene?

11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene has a molecular weight of 567.55 g/mol, XLogP of 9.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-benzothiophen-3-yl)-14-naphthalen-1-yl-3-thia-11-aza-1-borahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2(10),4,6,8,12,14,16(23),17,19,21-decaene is sourced from PubChem (CID 174008339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).