10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine

C90H102BN3S — CID 163721847

About 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine

10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine (PubChem CID 163721847) has the molecular formula C90H102BN3S and a molecular weight of 1268.71 g/mol. Its IUPAC name is 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine.

Molecular Properties

• Compound Name: 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine
• PubChem CID: 163721847
• Molecular Formula: C90H102BN3S
• Molecular Weight: 1268.71 g/mol
• Exact Mass: 1267.79
• IUPAC Name: 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc6sc7ccc(C(C)(C)C)cc7c6c5N(c5cc6c(cc5C)C(C)(C)CCC6(C)C)c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc1c53)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C90H102BN3S/c1-53-44-64-66(87(16,17)42-40-85(64,12)13)50-72(53)93-74-52-69-68(89(20,21)62-26-24-25-27-63(62)90(69,22)23)49-71(74)91-70-37-39-78-79(61-46-57(84(9,10)11)32-38-77(61)95-78)81(70)94(73-51-67-65(45-54(73)2)86(14,15)41-43-88(67,18)19)76-48-60(47-75(93)80(76)91)92(58-33-28-55(29-34-58)82(3,4)5)59-35-30-56(31-36-59)83(6,7)8/h24-39,44-52H,40-43H2,1-23H3
• InChIKey: KSFUFXRYMJJITQ-UHFFFAOYSA-N
• XLogP: 23.78
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1268.71
LogP ≤ 5	23.78
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 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine?

The IUPAC name of 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine (CID 163721847) is 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine.

What is the SMILES notation for 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine?

The canonical SMILES for 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc6sc7ccc(C(C)(C)C)cc7c6c5N(c5cc6c(cc5C)C(C)(C)CCC6(C)C)c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc1c53)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine?

The InChIKey is KSFUFXRYMJJITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H102BN3S/c1-53-44-64-66(87(16,17)42-40-85(64,12)13)50-72(53)93-74-52-69-68(89(20,21)62-26-24-25-27-63(62)90(69,22)23)49-71(74)91-70-37-39-78-79(61-46-57(84(9,10)11)32-38-77(61)95-78)81(70)94(73-51-67-65(45-54(73)2)86(14,15)41-43-88(67,18)19)76-48-60(47-75(93)80(76)91)92(58-33-28-55(29-34-58)82(3,4)5)59-35-30-56(31-36-59)83(6,7)8/h24-39,44-52H,40-43H2,1-23H3.

What are the key properties of 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine?

10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine has a molecular weight of 1268.71 g/mol, XLogP of 23.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-tert-butyl-N,N-bis(4-tert-butylphenyl)-25,25,32,32-tetramethyl-15,21-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7(12),8,10,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine is sourced from PubChem (CID 163721847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).