16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene

C70H67BN2S — CID 167371199

About 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene

16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene (PubChem CID 167371199) has the molecular formula C70H67BN2S and a molecular weight of 979.20 g/mol. Its IUPAC name is 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene.

Molecular Properties

• Compound Name: 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene
• PubChem CID: 167371199
• Molecular Formula: C70H67BN2S
• Molecular Weight: 979.20 g/mol
• Exact Mass: 978.51
• IUPAC Name: 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3sc4cc5c(cc4c3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(-c4ccccc4)cc(c31)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1)C1(C)CCC5(C)CC1
• InChI: InChI=1S/C70H67BN2S/c1-66(2,3)50-25-28-59-58(40-50)71-63-60(72(59)52-36-47(44-19-13-10-14-20-44)35-48(37-52)45-21-15-11-16-22-45)38-49(46-23-17-12-18-24-46)39-61(63)73(51-26-27-54-55(41-51)68(6,7)30-29-67(54,4)5)64-53-42-56-57(43-62(53)74-65(64)71)70(9)33-31-69(56,8)32-34-70/h10-28,35-43H,29-34H2,1-9H3
• InChIKey: MAVDPRSSDKEUMT-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.20
LogP ≤ 5	17.73
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 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene?

The IUPAC name of 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene (CID 167371199) is 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene.

What is the SMILES notation for 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene?

The canonical SMILES for 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene is CC(C)(C)c1ccc2c(c1)B1c3sc4cc5c(cc4c3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3cc(-c4ccccc4)cc(c31)N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1)C1(C)CCC5(C)CC1.

What is the InChIKey of 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene?

The InChIKey is MAVDPRSSDKEUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67BN2S/c1-66(2,3)50-25-28-59-58(40-50)71-63-60(72(59)52-36-47(44-19-13-10-14-20-44)35-48(37-52)45-21-15-11-16-22-45)38-49(46-23-17-12-18-24-46)39-61(63)73(51-26-27-54-55(41-51)68(6,7)30-29-67(54,4)5)64-53-42-56-57(43-62(53)74-65(64)71)70(9)33-31-69(56,8)32-34-70/h10-28,35-43H,29-34H2,1-9H3.

What are the key properties of 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene?

16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene has a molecular weight of 979.20 g/mol, XLogP of 17.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene is sourced from PubChem (CID 167371199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).