6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

C92H104BN3 — CID 170683979

About 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 170683979) has the molecular formula C92H104BN3 and a molecular weight of 1262.68 g/mol. Its IUPAC name is 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 170683979
• Molecular Formula: C92H104BN3
• Molecular Weight: 1262.68 g/mol
• Exact Mass: 1261.83
• IUPAC Name: 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• SMILES: CC(C)(C)c1cc(-c2ccc(N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc6c(c5N(c5ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc5)c5cccc3c54)c3ccccc3n6-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C92H104BN3/c1-85(2,3)63-44-60(45-64(51-63)86(4,5)6)57-32-37-71(38-33-57)94-79-30-27-31-80-83(79)93(75-41-36-59(50-81(75)94)62-48-67(89(13,14)15)53-68(49-62)90(16,17)18)76-42-43-78-82(74-28-25-26-29-77(74)95(78)73-55-69(91(19,20)21)54-70(56-73)92(22,23)24)84(76)96(80)72-39-34-58(35-40-72)61-46-65(87(7,8)9)52-66(47-61)88(10,11)12/h25-56H,1-24H3
• InChIKey: SPQBEIKPAPNKGW-UHFFFAOYSA-N
• XLogP: 24.25
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.68
LogP ≤ 5	24.25
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 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (CID 170683979) is 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is CC(C)(C)c1cc(-c2ccc(N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc6c(c5N(c5ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc5)c5cccc3c54)c3ccccc3n6-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is SPQBEIKPAPNKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H104BN3/c1-85(2,3)63-44-60(45-64(51-63)86(4,5)6)57-32-37-71(38-33-57)94-79-30-27-31-80-83(79)93(75-41-36-59(50-81(75)94)62-48-67(89(13,14)15)53-68(49-62)90(16,17)18)76-42-43-78-82(74-28-25-26-29-77(74)95(78)73-55-69(91(19,20)21)54-70(56-73)92(22,23)24)84(76)96(80)72-39-34-58(35-40-72)61-46-65(87(7,8)9)52-66(47-61)88(10,11)12/h25-56H,1-24H3.

What are the key properties of 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1262.68 g/mol, XLogP of 24.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,24-bis(3,5-ditert-butylphenyl)-15,21-bis[4-(3,5-ditert-butylphenyl)phenyl]-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 170683979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).