5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C42H38BNSn — CID 153424975

About 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 153424975) has the molecular formula C42H38BNSn and a molecular weight of 686.30 g/mol. Its IUPAC name is 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 153424975
• Molecular Formula: C42H38BNSn
• Molecular Weight: 686.30 g/mol
• Exact Mass: 687.21
• IUPAC Name: 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc(C)c(B2c3cc(C)ccc3N3c4ccc(C)cc4[Sn](c4ccccc4)(c4ccccc4)c4cc(C)cc2c43)c(C)c1
• InChI: InChI=1S/C30H28BN.2C6H5.Sn/c1-19-7-11-25(12-8-19)32-28-13-9-20(2)17-26(28)31(27-18-21(3)10-14-29(27)32)30-23(5)15-22(4)16-24(30)6;2*1-2-4-6-5-3-1;/h7-11,13,15-18H,1-6H3;2*1-5H
• InChIKey: ISJCTUZLNWEKFD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.30
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 153424975) is 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc(C)c(B2c3cc(C)ccc3N3c4ccc(C)cc4[Sn](c4ccccc4)(c4ccccc4)c4cc(C)cc2c43)c(C)c1.

What is the InChIKey of 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is ISJCTUZLNWEKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BN.2C6H5.Sn/c1-19-7-11-25(12-8-19)32-28-13-9-20(2)17-26(28)31(27-18-21(3)10-14-29(27)32)30-23(5)15-22(4)16-24(30)6;2*1-2-4-6-5-3-1;/h7-11,13,15-18H,1-6H3;2*1-5H;.

What are the key properties of 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 686.30 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 153424975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).