19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene

C63H59BN2O — CID 174127456

About 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]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)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene (PubChem CID 174127456) has the molecular formula C63H59BN2O and a molecular weight of 870.99 g/mol. Its IUPAC name is 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]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)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene
• PubChem CID: 174127456
• Molecular Formula: C63H59BN2O
• Molecular Weight: 870.99 g/mol
• Exact Mass: 870.47
• IUPAC Name: 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1cc4oc5cc6c(cc5c4cc1B3N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)c1c-2ccc2ccccc12)C(C)(C)CCC6(C)C
• InChI: InChI=1S/C63H59BN2O/c1-36-28-47-44-23-20-38-16-12-13-17-41(38)59(44)66(40-22-24-43-42-18-14-15-19-48(42)63(10,11)49(43)31-40)64-52-33-46-45-32-50-51(62(8,9)27-26-61(50,6)7)34-56(45)67-57(46)35-54(52)65(55(29-36)58(47)64)53-25-21-39(30-37(53)2)60(3,4)5/h12-25,28-35H,26-27H2,1-11H3
• InChIKey: GHUFUUBVKOPWEW-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.99
LogP ≤ 5	16.02
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)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]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)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene (CID 174127456) is 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]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)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]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)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1cc4oc5cc6c(cc5c4cc1B3N(c1ccc3c(c1)C(C)(C)c1ccccc1-3)c1c-2ccc2ccccc12)C(C)(C)CCC6(C)C.

What is the InChIKey of 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]hexatriaconta-2,4(16),5,7(12),13,17,20,22,24(36),25(34),26,28,30,32-tetradecaene?

The InChIKey is GHUFUUBVKOPWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59BN2O/c1-36-28-47-44-23-20-38-16-12-13-17-41(38)59(44)66(40-22-24-43-42-18-14-15-19-48(42)63(10,11)49(43)31-40)64-52-33-46-45-32-50-51(62(8,9)27-26-61(50,6)7)34-56(45)67-57(46)35-54(52)65(55(29-36)58(47)64)53-25-21-39(30-37(53)2)60(3,4)5/h12-25,28-35H,26-27H2,1-11H3.

What are the key properties of 19-(4-tert-butyl-2-methylphenyl)-35-(9,9-dimethylfluoren-2-yl)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]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)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]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 870.99 g/mol, XLogP of 16.02, 2 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)-8,8,11,11,22-pentamethyl-15-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.04,16.05,14.07,12.024,36.025,34.028,33]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 174127456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).