9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene

C68H85BN2S — CID 164931235

About 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene

9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene (PubChem CID 164931235) has the molecular formula C68H85BN2S and a molecular weight of 973.32 g/mol. Its IUPAC name is 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene.

Molecular Properties

• Compound Name: 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene
• PubChem CID: 164931235
• Molecular Formula: C68H85BN2S
• Molecular Weight: 973.32 g/mol
• Exact Mass: 972.65
• IUPAC Name: 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene
• SMILES: CC(C)(C)c1cc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(C(C)(C)C)cc2c53)C2(C)CCC7(C)CC2)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C68H85BN2S/c1-60(2,3)40-30-41(61(4,5)6)32-44(31-40)70-53-38-49-48(65(14,15)24-25-66(49,16)17)37-52(53)69-57-54(70)33-42(62(7,8)9)34-55(57)71(43-20-21-46-47(35-43)64(12,13)23-22-63(46,10)11)58-45-36-50-51(39-56(45)72-59(58)69)68(19)28-26-67(50,18)27-29-68/h20-21,30-39H,22-29H2,1-19H3
• InChIKey: TZNCMQCDOJPRFC-UHFFFAOYSA-N
• XLogP: 17.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.32
LogP ≤ 5	17.68
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 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene?

The IUPAC name of 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene (CID 164931235) is 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene.

What is the SMILES notation for 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene?

The canonical SMILES for 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene is CC(C)(C)c1cc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(C(C)(C)C)cc2c53)C2(C)CCC7(C)CC2)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene?

The InChIKey is TZNCMQCDOJPRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H85BN2S/c1-60(2,3)40-30-41(61(4,5)6)32-44(31-40)70-53-38-49-48(65(14,15)24-25-66(49,16)17)37-52(53)69-57-54(70)33-42(62(7,8)9)34-55(57)71(43-20-21-46-47(35-43)64(12,13)23-22-63(46,10)11)58-45-36-50-51(39-56(45)72-59(58)69)68(19)28-26-67(50,18)27-29-68/h20-21,30-39H,22-29H2,1-19H3.

What are the key properties of 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene?

9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene has a molecular weight of 973.32 g/mol, XLogP of 17.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-12-(3,5-ditert-butylphenyl)-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-thia-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7(34),8,10,13,15(20),21,26-decaene is sourced from PubChem (CID 164931235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).