4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene

C48H51BN2S — CID 164841760

About 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene

4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene (PubChem CID 164841760) has the molecular formula C48H51BN2S and a molecular weight of 698.83 g/mol. Its IUPAC name is 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene.

Molecular Properties

• Compound Name: 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene
• PubChem CID: 164841760
• Molecular Formula: C48H51BN2S
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.39
• IUPAC Name: 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc3sc4ccccc4c3cc1N2c1ccc(C(C)(C)C)cc1C
• InChI: InChI=1S/C48H51BN2S/c1-28-21-39-43-40(22-28)51-44-34(47(9)19-13-14-20-48(47,51)10)24-31(46(6,7)8)25-36(44)49(43)35-27-42-33(32-15-11-12-16-41(32)52-42)26-38(35)50(39)37-18-17-30(23-29(37)2)45(3,4)5/h11-12,15-18,21-27H,13-14,19-20H2,1-10H3
• InChIKey: CEXAVVLREHTJJG-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-7,12,16-trimethyl-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-dodecaene?

The IUPAC name of 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene (CID 164841760) is 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene.

What is the SMILES notation for 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene?

The canonical SMILES for 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc3sc4ccccc4c3cc1N2c1ccc(C(C)(C)C)cc1C.

What is the InChIKey of 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene?

The InChIKey is CEXAVVLREHTJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51BN2S/c1-28-21-39-43-40(22-28)51-44-34(47(9)19-13-14-20-48(47,51)10)24-31(46(6,7)8)25-36(44)49(43)35-27-42-33(32-15-11-12-16-41(32)52-42)26-38(35)50(39)37-18-17-30(23-29(37)2)45(3,4)5/h11-12,15-18,21-27H,13-14,19-20H2,1-10H3.

What are the key properties of 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene?

4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene has a molecular weight of 698.83 g/mol, XLogP of 11.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-19-(4-tert-butyl-2-methylphenyl)-7,12,16-trimethyl-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-dodecaene is sourced from PubChem (CID 164841760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).