19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene

C68H61BN2O — CID 174127522

About 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene

19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene (PubChem CID 174127522) has the molecular formula C68H61BN2O and a molecular weight of 933.06 g/mol. Its IUPAC name is 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene.

Molecular Properties

• Compound Name: 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene
• PubChem CID: 174127522
• Molecular Formula: C68H61BN2O
• Molecular Weight: 933.06 g/mol
• Exact Mass: 932.49
• IUPAC Name: 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3oc4cc5c(cc4c3cc2B2c3c(cc(-c4ccccc4)cc31)-c1c(ccc3ccccc13)N2c1ccc2c(c1)C(C)(C)c1ccccc1-2)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C68H61BN2O/c1-40-32-44(65(2,3)4)25-29-57(40)70-59-39-62-50(49-36-54-55(38-61(49)72-62)67(7,8)31-30-66(54,5)6)37-56(59)69-64-51(33-43(34-60(64)70)41-18-12-11-13-19-41)63-46-21-15-14-20-42(46)24-28-58(63)71(69)45-26-27-48-47-22-16-17-23-52(47)68(9,10)53(48)35-45/h11-29,32-39H,30-31H2,1-10H3
• InChIKey: ZPYBKTCSSCLUHA-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.06
LogP ≤ 5	17.38
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 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene?

The IUPAC name of 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene (CID 174127522) is 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene.

What is the SMILES notation for 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene?

The canonical SMILES for 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene is Cc1cc(C(C)(C)C)ccc1N1c2cc3oc4cc5c(cc4c3cc2B2c3c(cc(-c4ccccc4)cc31)-c1c(ccc3ccccc13)N2c1ccc2c(c1)C(C)(C)c1ccccc1-2)C(C)(C)CCC5(C)C.

What is the InChIKey of 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene?

The InChIKey is ZPYBKTCSSCLUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61BN2O/c1-40-32-44(65(2,3)4)25-29-57(40)70-59-39-62-50(49-36-54-55(38-61(49)72-62)67(7,8)31-30-66(54,5)6)37-56(59)69-64-51(33-43(34-60(64)70)41-18-12-11-13-19-41)63-46-21-15-14-20-42(46)24-28-58(63)71(69)45-26-27-48-47-22-16-17-23-52(47)68(9,10)53(48)35-45/h11-29,32-39H,30-31H2,1-10H3.

What are the key properties of 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene?

19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene has a molecular weight of 933.06 g/mol, XLogP of 17.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11-tetramethyl-22-phenyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.026,31]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene is sourced from PubChem (CID 174127522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).