25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

C63H69BN2S — CID 167371969

About 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167371969) has the molecular formula C63H69BN2S and a molecular weight of 902.17 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 167371969
• Molecular Formula: C63H69BN2S
• Molecular Weight: 902.17 g/mol
• Exact Mass: 901.56
• IUPAC Name: 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2c(C)cc(C(C)(C)C)cc2C)c2ccc(C(C)(C)C)cc2B4c2c(sc4cc5c(cc24)C2(C)CCC5(C)C2)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C63H69BN2S/c1-37-28-42(59(6,7)8)29-38(2)56(37)66-50-23-20-41(58(3,4)5)32-49(50)64-54-44-34-47-48(63(14)27-26-62(47,13)36-63)35-53(44)67-57(54)65(43-21-22-45-46(33-43)61(11,12)25-24-60(45,9)10)51-30-40(31-52(66)55(51)64)39-18-16-15-17-19-39/h15-23,28-35H,24-27,36H2,1-14H3/i15D,16D,17D,18D,19D
• InChIKey: PLWGSZGRSLOHRW-JWJOVCGJSA-N
• XLogP: 15.92
• 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	902.17
LogP ≤ 5	15.92
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-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167371969) is 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2c(C)cc(C(C)(C)C)cc2C)c2ccc(C(C)(C)C)cc2B4c2c(sc4cc5c(cc24)C2(C)CCC5(C)C2)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)c([2H])c1[2H].

What is the InChIKey of 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 PLWGSZGRSLOHRW-JWJOVCGJSA-N. The full InChI is InChI=1S/C63H69BN2S/c1-37-28-42(59(6,7)8)29-38(2)56(37)66-50-23-20-41(58(3,4)5)32-49(50)64-54-44-34-47-48(63(14)27-26-62(47,13)36-63)35-53(44)67-57(54)65(43-21-22-45-46(33-43)61(11,12)25-24-60(45,9)10)51-30-40(31-52(66)55(51)64)39-18-16-15-17-19-39/h15-23,28-35H,24-27,36H2,1-14H3/i15D,16D,17D,18D,19D.

What are the key properties of 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 902.17 g/mol, XLogP of 15.92, 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-2,6-dimethylphenyl)-6,9-dimethyl-18-(2,3,4,5,6-pentadeuteriophenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167371969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).