25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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

C66H75BN2O — CID 167372497

About 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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 167372497) has the molecular formula C66H75BN2O and a molecular weight of 923.15 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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: 167372497
• Molecular Formula: C66H75BN2O
• Molecular Weight: 923.15 g/mol
• Exact Mass: 922.60
• IUPAC Name: 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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(c2c(C)cc(C(C)(C)C)cc2C)c2ccc(C(C)(C)C)cc2B4c2c(oc4cc5c(cc24)C2(C)CCC5(C)C2)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)c(C)c1
• InChI: InChI=1S/C66H75BN2O/c1-37-26-38(2)56(39(3)27-37)42-30-53-58-54(31-42)69(59-40(4)28-44(29-41(59)5)62(9,10)11)52-21-18-43(61(6,7)8)32-51(52)67(58)57-46-34-49-50(66(17)25-24-65(49,16)36-66)35-55(46)70-60(57)68(53)45-19-20-47-48(33-45)64(14,15)23-22-63(47,12)13/h18-21,26-35H,22-25,36H2,1-17H3
• InChIKey: LWWRMNFCWWCRKM-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.15
LogP ≤ 5	16.38
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-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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 167372497) is 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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(c2c(C)cc(C(C)(C)C)cc2C)c2ccc(C(C)(C)C)cc2B4c2c(oc4cc5c(cc24)C2(C)CCC5(C)C2)N3c2ccc3c(c2)C(C)(C)CCC3(C)C)c(C)c1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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 LWWRMNFCWWCRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H75BN2O/c1-37-26-38(2)56(39(3)27-37)42-30-53-58-54(31-42)69(59-40(4)28-44(29-41(59)5)62(9,10)11)52-21-18-43(61(6,7)8)32-51(52)67(58)57-46-34-49-50(66(17)25-24-65(49,16)36-66)35-55(46)70-60(57)68(53)45-19-20-47-48(33-45)64(14,15)23-22-63(47,12)13/h18-21,26-35H,22-25,36H2,1-17H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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 923.15 g/mol, XLogP of 16.38, 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-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-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 167372497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).