N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine

C85H94BN3S — CID 174126194

About N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine

N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine (PubChem CID 174126194) has the molecular formula C85H94BN3S and a molecular weight of 1200.59 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine
• PubChem CID: 174126194
• Molecular Formula: C85H94BN3S
• Molecular Weight: 1200.59 g/mol
• Exact Mass: 1199.73
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine
• SMILES: Cc1cc2c(cc1N1c3cc4sc5cc6c(cc5c4cc3B3c4c(cc5ccccc5c41)-c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C85H94BN3S/c1-51-42-65-68(84(16,17)40-38-81(65,10)11)48-72(51)88-73-50-75-62(61-46-67-69(49-74(61)90-75)85(18,19)41-39-83(67,14)15)47-70(73)86-76-63(43-52-22-20-21-23-59(52)77(76)88)60-44-57(33-35-71(60)89(86)58-32-34-64-66(45-58)82(12,13)37-36-80(64,8)9)87(55-28-24-53(25-29-55)78(2,3)4)56-30-26-54(27-31-56)79(5,6)7/h20-35,42-50H,36-41H2,1-19H3
• InChIKey: WOVUBKOITCUPAD-UHFFFAOYSA-N
• XLogP: 23.34
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1200.59
LogP ≤ 5	23.34
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 N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine (CID 174126194) is N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine is Cc1cc2c(cc1N1c3cc4sc5cc6c(cc5c4cc3B3c4c(cc5ccccc5c41)-c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine?

The InChIKey is WOVUBKOITCUPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H94BN3S/c1-51-42-65-68(84(16,17)40-38-81(65,10)11)48-72(51)88-73-50-75-62(61-46-67-69(49-74(61)90-75)85(18,19)41-39-83(67,14)15)47-70(73)86-76-63(43-52-22-20-21-23-59(52)77(76)88)60-44-57(33-35-71(60)89(86)58-32-34-64-66(45-58)82(12,13)37-36-80(64,8)9)87(55-28-24-53(25-29-55)78(2,3)4)56-30-26-54(27-31-56)79(5,6)7/h20-35,42-50H,36-41H2,1-19H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine?

N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine has a molecular weight of 1200.59 g/mol, XLogP of 23.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-8,8,11,11-tetramethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-35-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-thia-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.021,26.028,36.029,34]hexatriaconta-2,4(16),5,7(12),13,17,20(36),21,23,25,27,29(34),30,32-tetradecaen-31-amine is sourced from PubChem (CID 174126194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).