25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene

C65H73BN2S — CID 167372520

About 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene

25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene (PubChem CID 167372520) has the molecular formula C65H73BN2S and a molecular weight of 925.19 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167372520
• Molecular Formula: C65H73BN2S
• Molecular Weight: 925.19 g/mol
• Exact Mass: 924.56
• IUPAC Name: 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2sc5cc6c(cc5c2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2C)C2(C)CCC6(C)C2)c(C)c1
• InChI: InChI=1S/C65H73BN2S/c1-37-27-39(3)56(40(4)28-37)41-30-53-58-54(31-41)68(51-21-17-42(29-38(51)2)60(5,6)7)52-22-18-43(61(8,9)10)32-50(52)66(58)57-45-34-48-49(65(16)26-25-64(48,15)36-65)35-55(45)69-59(57)67(53)44-19-20-46-47(33-44)63(13,14)24-23-62(46,11)12/h17-22,27-35H,23-26,36H2,1-16H3
• InChIKey: NEQBWFBZBOAOES-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.19
LogP ≤ 5	16.54
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 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene (CID 167372520) is 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2sc5cc6c(cc5c2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2C)C2(C)CCC6(C)C2)c(C)c1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The InChIKey is NEQBWFBZBOAOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73BN2S/c1-37-27-39(3)56(40(4)28-37)41-30-53-58-54(31-41)68(51-21-17-42(29-38(51)2)60(5,6)7)52-22-18-43(61(8,9)10)32-50(52)66(58)57-45-34-48-49(65(16)26-25-64(48,15)36-65)35-55(45)69-59(57)67(53)44-19-20-46-47(33-44)63(13,14)24-23-62(46,11)12/h17-22,27-35H,23-26,36H2,1-16H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene has a molecular weight of 925.19 g/mol, XLogP of 16.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-thia-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167372520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).