11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C37H33BN2S — CID 153497324

About 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 153497324) has the molecular formula C37H33BN2S and a molecular weight of 548.56 g/mol. Its IUPAC name is 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 153497324
• Molecular Formula: C37H33BN2S
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.25
• IUPAC Name: 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CSc1ccc2c(c1)N(c1ccccc1)c1cc(C3CCCCC3)cc3c1B2c1ccccc1N3c1ccccc1
• InChI: InChI=1S/C37H33BN2S/c1-41-30-21-22-32-34(25-30)40(29-17-9-4-10-18-29)36-24-27(26-13-5-2-6-14-26)23-35-37(36)38(32)31-19-11-12-20-33(31)39(35)28-15-7-3-8-16-28/h3-4,7-12,15-26H,2,5-6,13-14H2,1H3
• InChIKey: JOJMMRNFDBDYFP-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	8.54
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-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 153497324) is 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CSc1ccc2c(c1)N(c1ccccc1)c1cc(C3CCCCC3)cc3c1B2c1ccccc1N3c1ccccc1.

What is the InChIKey of 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is JOJMMRNFDBDYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BN2S/c1-41-30-21-22-32-34(25-30)40(29-17-9-4-10-18-29)36-24-27(26-13-5-2-6-14-26)23-35-37(36)38(32)31-19-11-12-20-33(31)39(35)28-15-7-3-8-16-28/h3-4,7-12,15-26H,2,5-6,13-14H2,1H3.

What are the key properties of 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 548.56 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-5-methylsulfanyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 153497324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).