17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene

C48H35BN2SSi — CID 174125116

About 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene

17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene (PubChem CID 174125116) has the molecular formula C48H35BN2SSi and a molecular weight of 710.79 g/mol. Its IUPAC name is 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene
• PubChem CID: 174125116
• Molecular Formula: C48H35BN2SSi
• Molecular Weight: 710.79 g/mol
• Exact Mass: 710.24
• IUPAC Name: 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4cccc(c41)B3n1c3sc4ccccc4c3c3cccc-2c31
• InChI: InChI=1S/C48H35BN2SSi/c1-48(2,3)30-28-36-33-21-14-22-35-43-34-20-10-12-25-40(34)52-47(43)51(45(33)35)49-37-23-15-27-42-46(37)50(39(29-30)44(36)49)38-24-11-13-26-41(38)53(42,31-16-6-4-7-17-31)32-18-8-5-9-19-32/h4-29H,1-3H3
• InChIKey: HQGPUUICJHZWHO-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.79
LogP ≤ 5	8.42
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 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene?

The IUPAC name of 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene (CID 174125116) is 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene.

What is the SMILES notation for 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene?

The canonical SMILES for 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene is CC(C)(C)c1cc2c3c(c1)N1c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4cccc(c41)B3n1c3sc4ccccc4c3c3cccc-2c31.

What is the InChIKey of 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene?

The InChIKey is HQGPUUICJHZWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35BN2SSi/c1-48(2,3)30-28-36-33-21-14-22-35-43-34-20-10-12-25-40(34)52-47(43)51(45(33)35)49-37-23-15-27-42-46(37)50(39(29-30)44(36)49)38-24-11-13-26-41(38)53(42,31-16-6-4-7-17-31)32-18-8-5-9-19-32/h4-29H,1-3H3.

What are the key properties of 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene?

17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene has a molecular weight of 710.79 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-7,7-diphenyl-32-thia-14,34-diaza-7-sila-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene is sourced from PubChem (CID 174125116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).