16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine

C75H78BN3S — CID 174096722

About 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine

16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine (PubChem CID 174096722) has the molecular formula C75H78BN3S and a molecular weight of 1064.35 g/mol. Its IUPAC name is 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine.

Molecular Properties

• Compound Name: 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine
• PubChem CID: 174096722
• Molecular Formula: C75H78BN3S
• Molecular Weight: 1064.35 g/mol
• Exact Mass: 1063.60
• IUPAC Name: 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine
• SMILES: Cc1ccccc1N(c1ccccc1)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C1(C)CCC5(C)CC1)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C75H78BN3S/c1-47-22-20-21-27-61(47)77(51-25-18-15-19-26-51)53-43-64-67-65(44-53)79(62-32-28-49(70(2,3)4)40-54(62)48-23-16-14-17-24-48)63-33-29-50(71(5,6)7)41-60(63)76(67)69-68(78(64)52-30-31-56-57(42-52)73(10,11)35-34-72(56,8)9)55-45-58-59(46-66(55)80-69)75(13)38-36-74(58,12)37-39-75/h14-33,40-46H,34-39H2,1-13H3
• InChIKey: PUOMNPAYTSBJOE-UHFFFAOYSA-N
• XLogP: 19.48
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.35
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine?

The IUPAC name of 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine (CID 174096722) is 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine.

What is the SMILES notation for 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine?

The canonical SMILES for 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine is Cc1ccccc1N(c1ccccc1)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C1(C)CCC5(C)CC1)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine?

The InChIKey is PUOMNPAYTSBJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H78BN3S/c1-47-22-20-21-27-61(47)77(51-25-18-15-19-26-51)53-43-64-67-65(44-53)79(62-32-28-49(70(2,3)4)40-54(62)48-23-16-14-17-24-48)63-33-29-50(71(5,6)7)41-60(63)76(67)69-68(78(64)52-30-31-56-57(42-52)73(10,11)35-34-72(56,8)9)55-45-58-59(46-66(55)80-69)75(13)38-36-74(58,12)37-39-75/h14-33,40-46H,34-39H2,1-13H3.

What are the key properties of 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine?

16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine has a molecular weight of 1064.35 g/mol, XLogP of 19.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-12-(4-tert-butyl-2-phenylphenyl)-1,25-dimethyl-N-(2-methylphenyl)-N-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-decaen-9-amine is sourced from PubChem (CID 174096722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).