9-tert-butyl-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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

C74H87BN2S — CID 167372782

About 9-tert-butyl-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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 167372782) has the molecular formula C74H87BN2S and a molecular weight of 1047.40 g/mol. Its IUPAC name is 9-tert-butyl-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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: 167372782
• Molecular Formula: C74H87BN2S
• Molecular Weight: 1047.40 g/mol
• Exact Mass: 1046.67
• IUPAC Name: 9-tert-butyl-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C1(C)CCC5(C)CC1)B3c1cc3c(cc1N2c1ccc2c(c1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C74H87BN2S/c1-66(2,3)45-37-58-63-59(38-45)77(56-26-25-49-62(61(56)44-21-19-18-20-22-44)72(14,15)32-31-68(49,6)7)57-42-52-51(70(10,11)29-30-71(52,12)13)41-55(57)75(63)65-64(76(58)46-23-24-48-50(39-46)69(8,9)28-27-67(48,4)5)47-40-53-54(43-60(47)78-65)74(17)35-33-73(53,16)34-36-74/h18-26,37-43H,27-36H2,1-17H3
• InChIKey: JSQZGBUFNSDNQX-UHFFFAOYSA-N
• XLogP: 19.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.40
LogP ≤ 5	19.10
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-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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 167372782) is 9-tert-butyl-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C1(C)CCC5(C)CC1)B3c1cc3c(cc1N2c1ccc2c(c1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 9-tert-butyl-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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 JSQZGBUFNSDNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H87BN2S/c1-66(2,3)45-37-58-63-59(38-45)77(56-26-25-49-62(61(56)44-21-19-18-20-22-44)72(14,15)32-31-68(49,6)7)57-42-52-51(70(10,11)29-30-71(52,12)13)41-55(57)75(63)65-64(76(58)46-23-24-48-50(39-46)69(8,9)28-27-67(48,4)5)47-40-53-54(43-60(47)78-65)74(17)35-33-73(53,16)34-36-74/h18-26,37-43H,27-36H2,1-17H3.

What are the key properties of 9-tert-butyl-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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 1047.40 g/mol, XLogP of 19.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-1,16,16,19,19,29-hexamethyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(5,5,8,8-tetramethyl-1-phenyl-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 167372782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).