32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene

C42H26BN3O — CID 174114967

About 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene

32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene (PubChem CID 174114967) has the molecular formula C42H26BN3O and a molecular weight of 599.50 g/mol. Its IUPAC name is 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene
• PubChem CID: 174114967
• Molecular Formula: C42H26BN3O
• Molecular Weight: 599.50 g/mol
• Exact Mass: 599.22
• IUPAC Name: 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene
• SMILES: Cc1ccc(N2B3c4cc5oc(-c6ccccc6)nc5cc4-n4c5ccccc5c5c6ccccc6c(c3c54)-c3ccccc32)cc1
• InChI: InChI=1S/C42H26BN3O/c1-25-19-21-27(22-20-25)46-35-18-10-8-16-31(35)38-28-13-5-6-14-29(28)39-30-15-7-9-17-34(30)45-36-24-33-37(23-32(36)43(46)40(38)41(39)45)47-42(44-33)26-11-3-2-4-12-26/h2-24H,1H3
• InChIKey: POHUSLPDOALTAN-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 34.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.50
LogP ≤ 5	9.29
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 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene?

The IUPAC name of 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene (CID 174114967) is 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene.

What is the SMILES notation for 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene?

The canonical SMILES for 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene is Cc1ccc(N2B3c4cc5oc(-c6ccccc6)nc5cc4-n4c5ccccc5c5c6ccccc6c(c3c54)-c3ccccc32)cc1.

What is the InChIKey of 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene?

The InChIKey is POHUSLPDOALTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26BN3O/c1-25-19-21-27(22-20-25)46-35-18-10-8-16-31(35)38-28-13-5-6-14-29(28)39-30-15-7-9-17-34(30)45-36-24-33-37(23-32(36)43(46)40(38)41(39)45)47-42(44-33)26-11-3-2-4-12-26/h2-24H,1H3.

What are the key properties of 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene?

32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene has a molecular weight of 599.50 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene is sourced from PubChem (CID 174114967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).