4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene

C63H65BN2S — CID 164841776

About 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene

4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene (PubChem CID 164841776) has the molecular formula C63H65BN2S and a molecular weight of 893.11 g/mol. Its IUPAC name is 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene.

Molecular Properties

• Compound Name: 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene
• PubChem CID: 164841776
• Molecular Formula: C63H65BN2S
• Molecular Weight: 893.11 g/mol
• Exact Mass: 892.50
• IUPAC Name: 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc3c(cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1)sc1cc(C(C)(C)C)ccc13
• InChI: InChI=1S/C63H65BN2S/c1-38-29-52-56-53(30-38)66-58-48(62(11)27-19-20-28-63(62,66)12)33-43(61(8,9)10)34-50(58)64(56)49-36-47-44-26-25-41(59(2,3)4)35-54(44)67-55(47)37-51(49)65(52)57-45(39-21-15-13-16-22-39)31-42(60(5,6)7)32-46(57)40-23-17-14-18-24-40/h13-18,21-26,29-37H,19-20,27-28H2,1-12H3
• InChIKey: LQRSNTKMWLJCJO-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.11
LogP ≤ 5	15.94
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 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene?

The IUPAC name of 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene (CID 164841776) is 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene.

What is the SMILES notation for 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene?

The canonical SMILES for 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene is Cc1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc3c(cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1)sc1cc(C(C)(C)C)ccc13.

What is the InChIKey of 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene?

The InChIKey is LQRSNTKMWLJCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65BN2S/c1-38-29-52-56-53(30-38)66-58-48(62(11)27-19-20-28-63(62,66)12)33-43(61(8,9)10)34-50(58)64(56)49-36-47-44-26-25-41(59(2,3)4)35-54(44)67-55(47)37-51(49)65(52)57-45(39-21-15-13-16-22-39)31-42(60(5,6)7)32-46(57)40-23-17-14-18-24-40/h13-18,21-26,29-37H,19-20,27-28H2,1-12H3.

What are the key properties of 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene?

4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene has a molecular weight of 893.11 g/mol, XLogP of 15.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,26-ditert-butyl-19-(4-tert-butyl-2,6-diphenylphenyl)-7,12,16-trimethyl-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-dodecaene is sourced from PubChem (CID 164841776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).