25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C66H75BN2O — CID 167371987

About 25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 167371987) 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-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167371987
• Molecular Formula: C66H75BN2O
• Molecular Weight: 923.15 g/mol
• Exact Mass: 922.60
• IUPAC Name: 25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C1(C)CCC5(C)C1)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C66H75BN2O/c1-39-31-54-57-55(32-39)69(52-25-21-42(61(5,6)7)33-45(52)40-17-19-41(20-18-40)60(2,3)4)53-26-22-43(62(8,9)10)34-51(53)67(57)59-58(46-36-49-50(37-56(46)70-59)66(16)30-29-65(49,15)38-66)68(54)44-23-24-47-48(35-44)64(13,14)28-27-63(47,11)12/h17-26,31-37H,27-30,38H2,1-16H3
• InChIKey: HQGFTZQBHDCHEF-UHFFFAOYSA-N
• XLogP: 16.45
• 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	16.45
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-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 167371987) is 25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4cc5c(cc14)C1(C)CCC5(C)C1)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is HQGFTZQBHDCHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H75BN2O/c1-39-31-54-57-55(32-39)69(52-25-21-42(61(5,6)7)33-45(52)40-17-19-41(20-18-40)60(2,3)4)53-26-22-43(62(8,9)10)34-51(53)67(57)59-58(46-36-49-50(37-56(46)70-59)66(16)30-29-65(49,15)38-66)68(54)44-23-24-47-48(35-44)64(13,14)28-27-63(47,11)12/h17-26,31-37H,27-30,38H2,1-16H3.

What are the key properties of 25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 923.15 g/mol, XLogP of 16.45, 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-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167371987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).