14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C27H20BNS — CID 156738627

About 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 156738627) has the molecular formula C27H20BNS and a molecular weight of 401.34 g/mol. Its IUPAC name is 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 156738627
• Molecular Formula: C27H20BNS
• Molecular Weight: 401.34 g/mol
• Exact Mass: 401.14
• IUPAC Name: 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1cc(C)c(B2c3cccc4c3-n3c5c(cccc5c5cccc2c53)S4)c(C)c1
• InChI: InChI=1S/C27H20BNS/c1-15-13-16(2)24(17(3)14-15)28-20-9-4-7-18-19-8-5-11-22-26(19)29(25(18)20)27-21(28)10-6-12-23(27)30-22/h4-14H,1-3H3
• InChIKey: ACRUQOBZMKZGOY-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.34
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 156738627) is 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is Cc1cc(C)c(B2c3cccc4c3-n3c5c(cccc5c5cccc2c53)S4)c(C)c1.

What is the InChIKey of 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is ACRUQOBZMKZGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BNS/c1-15-13-16(2)24(17(3)14-15)28-20-9-4-7-18-19-8-5-11-22-26(19)29(25(18)20)27-21(28)10-6-12-23(27)30-22/h4-14H,1-3H3.

What are the key properties of 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 401.34 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2,4,6-trimethylphenyl)-8-thia-1-aza-14-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 156738627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).