8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene

C50H41BN2O — CID 166527896

About 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene

8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene (PubChem CID 166527896) has the molecular formula C50H41BN2O and a molecular weight of 696.70 g/mol. Its IUPAC name is 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene
• PubChem CID: 166527896
• Molecular Formula: C50H41BN2O
• Molecular Weight: 696.70 g/mol
• Exact Mass: 696.33
• IUPAC Name: 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene
• SMILES: CC(C)(C)c1cc(N2c3ccc(-c4ccccc4)cc3B3c4c(cc5oc6ccccc6c5c42)-c2cccc4c5ccccc5n3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C50H41BN2O/c1-49(2,3)32-26-33(50(4,5)6)28-34(27-32)52-42-24-23-31(30-15-8-7-9-16-30)25-40(42)51-46-39(29-44-45(48(46)52)38-18-11-13-22-43(38)54-44)37-20-14-19-36-35-17-10-12-21-41(35)53(51)47(36)37/h7-29H,1-6H3
• InChIKey: RFZWFVSFRQPSMK-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.70
LogP ≤ 5	12.37
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 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

The IUPAC name of 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene (CID 166527896) is 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene.

What is the SMILES notation for 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

The canonical SMILES for 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene is CC(C)(C)c1cc(N2c3ccc(-c4ccccc4)cc3B3c4c(cc5oc6ccccc6c5c42)-c2cccc4c5ccccc5n3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

The InChIKey is RFZWFVSFRQPSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41BN2O/c1-49(2,3)32-26-33(50(4,5)6)28-34(27-32)52-42-24-23-31(30-15-8-7-9-16-30)25-40(42)51-46-39(29-44-45(48(46)52)38-18-11-13-22-43(38)54-44)37-20-14-19-36-35-17-10-12-21-41(35)53(51)47(36)37/h7-29H,1-6H3.

What are the key properties of 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene?

8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene has a molecular weight of 696.70 g/mol, XLogP of 12.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene is sourced from PubChem (CID 166527896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).