4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine

C72H84BN3S — CID 164842229

About 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine

4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine (PubChem CID 164842229) has the molecular formula C72H84BN3S and a molecular weight of 1034.36 g/mol. Its IUPAC name is 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine.

Molecular Properties

• Compound Name: 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine
• PubChem CID: 164842229
• Molecular Formula: C72H84BN3S
• Molecular Weight: 1034.36 g/mol
• Exact Mass: 1033.65
• IUPAC Name: 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc3sc4cc(C(C)(C)C)ccc4c3cc2B2c3cc(C(C)(C)C)cc4c3N(c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc1c32)C1(C)CCCCC41C
• InChI: InChI=1S/C72H84BN3S/c1-43-34-48(69(12,13)14)35-44(2)64(43)75-58-42-62-54(53-31-26-47(68(9,10)11)38-61(53)77-62)41-56(58)73-57-37-49(70(15,16)17)36-55-65(57)76(72(19)33-21-20-32-71(55,72)18)60-40-52(39-59(75)63(60)73)74(50-27-22-45(23-28-50)66(3,4)5)51-29-24-46(25-30-51)67(6,7)8/h22-31,34-42H,20-21,32-33H2,1-19H3
• InChIKey: ICVRYRICFIFNDJ-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.36
LogP ≤ 5	18.98
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 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine?

The IUPAC name of 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine (CID 164842229) is 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine.

What is the SMILES notation for 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine?

The canonical SMILES for 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc3sc4cc(C(C)(C)C)ccc4c3cc2B2c3cc(C(C)(C)C)cc4c3N(c3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc1c32)C1(C)CCCCC41C.

What is the InChIKey of 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine?

The InChIKey is ICVRYRICFIFNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H84BN3S/c1-43-34-48(69(12,13)14)35-44(2)64(43)75-58-42-62-54(53-31-26-47(68(9,10)11)38-61(53)77-62)41-56(58)73-57-37-49(70(15,16)17)36-55-65(57)76(72(19)33-21-20-32-71(55,72)18)60-40-52(39-59(75)63(60)73)74(50-27-22-45(23-28-50)66(3,4)5)51-29-24-46(25-30-51)67(6,7)8/h22-31,34-42H,20-21,32-33H2,1-19H3.

What are the key properties of 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine?

4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine has a molecular weight of 1034.36 g/mol, XLogP of 18.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,26-ditert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-N,N-bis(4-tert-butylphenyl)-7,12-dimethyl-23-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),24(29),25,27,31-dodecaen-16-amine is sourced from PubChem (CID 164842229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).