7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C58H62BN3O — CID 174112775

About 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 174112775) has the molecular formula C58H62BN3O and a molecular weight of 827.97 g/mol. Its IUPAC name is 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 174112775
• Molecular Formula: C58H62BN3O
• Molecular Weight: 827.97 g/mol
• Exact Mass: 827.50
• IUPAC Name: 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: Cc1ccc(-n2c3c(c4cc(C(C)(C)C)ccc42)N(c2ccc(C(C)(C)C)cc2)c2cc(C)cc4c2B3c2oc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C58H62BN3O/c1-35-15-23-43(24-16-35)62-46-29-21-39(57(9,10)11)33-44(46)51-53(62)59-50-47(60(51)41-25-17-37(18-26-41)55(3,4)5)31-36(2)32-48(50)61(42-27-19-38(20-28-42)56(6,7)8)52-45-34-40(58(12,13)14)22-30-49(45)63-54(52)59/h15-34H,1-14H3
• InChIKey: YOXLYUFHTJICMB-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.97
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 174112775) is 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is Cc1ccc(-n2c3c(c4cc(C(C)(C)C)ccc42)N(c2ccc(C(C)(C)C)cc2)c2cc(C)cc4c2B3c2oc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is YOXLYUFHTJICMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62BN3O/c1-35-15-23-43(24-16-35)62-46-29-21-39(57(9,10)11)33-44(46)51-53(62)59-50-47(60(51)41-25-17-37(18-26-41)55(3,4)5)31-36(2)32-48(50)61(42-27-19-38(20-28-42)56(6,7)8)52-45-34-40(58(12,13)14)22-30-49(45)63-54(52)59/h15-34H,1-14H3.

What are the key properties of 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 827.97 g/mol, XLogP of 14.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-25-(4-methylphenyl)-3-oxa-11,17,25-triaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 174112775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).