19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene

C66H47BN2O — CID 174131278

About 19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene

19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene (PubChem CID 174131278) has the molecular formula C66H47BN2O and a molecular weight of 894.93 g/mol. Its IUPAC name is 19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene.

Molecular Properties

• Compound Name: 19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene
• PubChem CID: 174131278
• Molecular Formula: C66H47BN2O
• Molecular Weight: 894.93 g/mol
• Exact Mass: 894.38
• IUPAC Name: 19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3ccc5oc6cc7ccccc7cc6c5c32)N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C66H47BN2O/c1-66(2,3)50-30-35-57(53(41-50)45-21-11-6-12-22-45)68-59-39-49-25-15-16-26-52(49)62-54-37-48(43-19-9-5-10-20-43)29-34-58(54)69(51-31-27-44(28-32-51)42-17-7-4-8-18-42)67(64(59)62)56-33-36-60-63(65(56)68)55-38-46-23-13-14-24-47(46)40-61(55)70-60/h4-41H,1-3H3
• InChIKey: CNZXBTSHSMWTSH-UHFFFAOYSA-N
• XLogP: 16.90
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.93
LogP ≤ 5	16.90
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-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene?

The IUPAC name of 19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene (CID 174131278) is 19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene.

What is the SMILES notation for 19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene?

The canonical SMILES for 19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene is CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3ccc5oc6cc7ccccc7cc6c5c32)N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene?

The InChIKey is CNZXBTSHSMWTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47BN2O/c1-66(2,3)50-30-35-57(53(41-50)45-21-11-6-12-22-45)68-59-39-49-25-15-16-26-52(49)62-54-37-48(43-19-9-5-10-20-43)29-34-58(54)69(51-31-27-44(28-32-51)42-17-7-4-8-18-42)67(64(59)62)56-33-36-60-63(65(56)68)55-38-46-23-13-14-24-47(46)40-61(55)70-60/h4-41H,1-3H3.

What are the key properties of 19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene?

19-(4-tert-butyl-2-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene has a molecular weight of 894.93 g/mol, XLogP of 16.90, 5 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-phenylphenyl)-31-phenyl-35-(4-phenylphenyl)-6-oxa-19,35-diaza-1-boranonacyclo[18.15.1.02,18.05,17.07,16.09,14.022,27.028,36.029,34]hexatriaconta-2(18),3,5(17),7,9,11,13,15,20,22,24,26,28(36),29(34),30,32-hexadecaene is sourced from PubChem (CID 174131278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).