[28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane

C71H67BN2SSi — CID 168794352

About [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane

[28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane (PubChem CID 168794352) has the molecular formula C71H67BN2SSi and a molecular weight of 1019.30 g/mol. Its IUPAC name is [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane
• PubChem CID: 168794352
• Molecular Formula: C71H67BN2SSi
• Molecular Weight: 1019.30 g/mol
• Exact Mass: 1018.49
• IUPAC Name: [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2c43)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C71H67BN2SSi/c1-68(2,3)46-31-36-49(37-32-46)73-61-40-35-48(70(7,8)9)41-60(61)72-65-62(73)42-54(76(51-23-15-12-16-24-51,52-25-17-13-18-26-52)53-27-19-14-20-28-53)43-63(65)74(50-38-33-47(34-39-50)69(4,5)6)66-57-44-56-55-29-21-22-30-58(55)71(10,11)59(56)45-64(57)75-67(66)72/h12-45H,1-11H3
• InChIKey: ZEYMCTVDTIJNAM-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.30
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane?

The IUPAC name of [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane (CID 168794352) is [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane.

What is the SMILES notation for [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane?

The canonical SMILES for [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2c43)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane?

The InChIKey is ZEYMCTVDTIJNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H67BN2SSi/c1-68(2,3)46-31-36-49(37-32-46)73-61-40-35-48(70(7,8)9)41-60(61)72-65-62(73)42-54(76(51-23-15-12-16-24-51,52-25-17-13-18-26-52)53-27-19-14-20-28-53)43-63(65)74(50-38-33-47(34-39-50)69(4,5)6)66-57-44-56-55-29-21-22-30-58(55)71(10,11)59(56)45-64(57)75-67(66)72/h12-45H,1-11H3.

What are the key properties of [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane?

[28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane has a molecular weight of 1019.30 g/mol, XLogP of 14.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-21-yl]-triphenylsilane is sourced from PubChem (CID 168794352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).