4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene

C34H22BNS2 — CID 169041517

About 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene

4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene (PubChem CID 169041517) has the molecular formula C34H22BNS2 and a molecular weight of 519.50 g/mol. Its IUPAC name is 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene.

Molecular Properties

• Compound Name: 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene
• PubChem CID: 169041517
• Molecular Formula: C34H22BNS2
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.13
• IUPAC Name: 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene
• SMILES: c1ccc(-c2sc3c(c2-c2ccccc2)Sc2cccc4c2B3c2ccccc2N4c2ccccc2)cc1
• InChI: InChI=1S/C34H22BNS2/c1-4-13-23(14-5-1)30-32(24-15-6-2-7-16-24)38-34-33(30)37-29-22-12-21-28-31(29)35(34)26-19-10-11-20-27(26)36(28)25-17-8-3-9-18-25/h1-22H
• InChIKey: SUDXKOUIOFZGDU-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	7.85
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 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene?

The IUPAC name of 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene (CID 169041517) is 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene.

What is the SMILES notation for 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene?

The canonical SMILES for 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene is c1ccc(-c2sc3c(c2-c2ccccc2)Sc2cccc4c2B3c2ccccc2N4c2ccccc2)cc1.

What is the InChIKey of 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene?

The InChIKey is SUDXKOUIOFZGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22BNS2/c1-4-13-23(14-5-1)30-32(24-15-6-2-7-16-24)38-34-33(30)37-29-22-12-21-28-31(29)35(34)26-19-10-11-20-27(26)36(28)25-17-8-3-9-18-25/h1-22H.

What are the key properties of 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene?

4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene has a molecular weight of 519.50 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene is sourced from PubChem (CID 169041517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).