4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine

C59H58BN3S — CID 164842472

About 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine

4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine (PubChem CID 164842472) has the molecular formula C59H58BN3S and a molecular weight of 852.01 g/mol. Its IUPAC name is 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine
• PubChem CID: 164842472
• Molecular Formula: C59H58BN3S
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.44
• IUPAC Name: 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc(C(C)(C)C)cc5c4N(c4cc(N(c6ccccc6)c6ccccc6)cc1c42)C1(C)CCCCC51C)sc1ccccc13
• InChI: InChI=1S/C59H58BN3S/c1-37-30-38(56(2,3)4)26-27-48(37)62-49-35-44-43-24-16-17-25-52(43)64-53(44)36-46(49)60-47-32-39(57(5,6)7)31-45-55(47)63(59(9)29-19-18-28-58(45,59)8)51-34-42(33-50(62)54(51)60)61(40-20-12-10-13-21-40)41-22-14-11-15-23-41/h10-17,20-27,30-36H,18-19,28-29H2,1-9H3
• InChIKey: VWSAQBZKYONGSE-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	14.78
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 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine?

The IUPAC name of 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine (CID 164842472) is 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine.

What is the SMILES notation for 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine?

The canonical SMILES for 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine is Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc(C(C)(C)C)cc5c4N(c4cc(N(c6ccccc6)c6ccccc6)cc1c42)C1(C)CCCCC51C)sc1ccccc13.

What is the InChIKey of 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine?

The InChIKey is VWSAQBZKYONGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58BN3S/c1-37-30-38(56(2,3)4)26-27-48(37)62-49-35-44-43-24-16-17-25-52(43)64-53(44)36-46(49)60-47-32-39(57(5,6)7)31-45-55(47)63(59(9)29-19-18-28-58(45,59)8)51-34-42(33-50(62)54(51)60)61(40-20-12-10-13-21-40)41-22-14-11-15-23-41/h10-17,20-27,30-36H,18-19,28-29H2,1-9H3.

What are the key properties of 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine?

4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine has a molecular weight of 852.01 g/mol, XLogP of 14.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-N,N-diphenyl-29-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20,22(30),23,25,27,31-dodecaen-16-amine is sourced from PubChem (CID 164842472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).