4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine

C72H84BN3S — CID 164771089

About 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine

4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine (PubChem CID 164771089) has the molecular formula C72H84BN3S and a molecular weight of 1034.36 g/mol. Its IUPAC name is 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine.

Molecular Properties

• Compound Name: 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine
• PubChem CID: 164771089
• Molecular Formula: C72H84BN3S
• Molecular Weight: 1034.36 g/mol
• Exact Mass: 1033.65
• IUPAC Name: 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine
• SMILES: Cc1cc2c(cc1N(c1cc3c4c(c1)-n1c5c(cc(C(C)(C)C)cc5c5sc6ccccc6c51)B4c1cc(C(C)(C)C)cc4c1N3C1(C)CCCCC41C)c1ccc3c(c1C)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C72H84BN3S/c1-41-33-49-50(69(13,14)30-29-68(49,11)12)40-55(41)74(54-26-25-48-59(42(54)2)70(15,16)32-31-67(48,9)10)45-38-56-60-57(39-45)76-63-51(71(17)27-21-22-28-72(71,76)18)35-44(66(6,7)8)37-53(63)73(60)52-36-43(65(3,4)5)34-47-61(52)75(56)62-46-23-19-20-24-58(46)77-64(47)62/h19-20,23-26,33-40H,21-22,27-32H2,1-18H3
• InChIKey: JBSANLKOQDGAMP-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.36
LogP ≤ 5	18.26
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 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine?

The IUPAC name of 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine (CID 164771089) is 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine.

What is the SMILES notation for 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine?

The canonical SMILES for 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine is Cc1cc2c(cc1N(c1cc3c4c(c1)-n1c5c(cc(C(C)(C)C)cc5c5sc6ccccc6c51)B4c1cc(C(C)(C)C)cc4c1N3C1(C)CCCCC41C)c1ccc3c(c1C)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine?

The InChIKey is JBSANLKOQDGAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H84BN3S/c1-41-33-49-50(69(13,14)30-29-68(49,11)12)40-55(41)74(54-26-25-48-59(42(54)2)70(15,16)32-31-67(48,9)10)45-38-56-60-57(39-45)76-63-51(71(17)27-21-22-28-72(71,76)18)35-44(66(6,7)8)37-53(63)73(60)52-36-43(65(3,4)5)34-47-61(52)75(56)62-46-23-19-20-24-58(46)77-64(47)62/h19-20,23-26,33-40H,21-22,27-32H2,1-18H3.

What are the key properties of 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine?

4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine has a molecular weight of 1034.36 g/mol, XLogP of 18.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,31-ditert-butyl-7,12-dimethyl-N-(1,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2,4,6(36),14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine is sourced from PubChem (CID 164771089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).