5-methyl-8-(3-methylphenyl)-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

C38H25BN2O — CID 174068850

About 5-methyl-8-(3-methylphenyl)-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

5-methyl-8-(3-methylphenyl)-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 174068850) has the molecular formula C38H25BN2O and a molecular weight of 536.44 g/mol. Its IUPAC name is 5-methyl-8-(3-methylphenyl)-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: 5-methyl-8-(3-methylphenyl)-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: 174068850
• Molecular Formula: C38H25BN2O
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.21
• IUPAC Name: 5-methyl-8-(3-methylphenyl)-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: Cc1cccc(N2c3cc(C)ccc3B3c4c(cc5oc6ccccc6c5c42)-c2cccc4c5ccccc5n3c24)c1
• InChI: InChI=1S/C38H25BN2O/c1-22-9-7-10-24(19-22)40-32-20-23(2)17-18-30(32)39-36-29(21-34-35(38(36)40)28-12-4-6-16-33(28)42-34)27-14-8-13-26-25-11-3-5-15-31(25)41(39)37(26)27/h3-21H,1-2H3
• InChIKey: SYAPZBYLWMGMHG-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	8.73
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 5-methyl-8-(3-methylphenyl)-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 5-methyl-8-(3-methylphenyl)-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 174068850) is 5-methyl-8-(3-methylphenyl)-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 5-methyl-8-(3-methylphenyl)-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 5-methyl-8-(3-methylphenyl)-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 Cc1cccc(N2c3cc(C)ccc3B3c4c(cc5oc6ccccc6c5c42)-c2cccc4c5ccccc5n3c24)c1.

What is the InChIKey of 5-methyl-8-(3-methylphenyl)-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 SYAPZBYLWMGMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BN2O/c1-22-9-7-10-24(19-22)40-32-20-23(2)17-18-30(32)39-36-29(21-34-35(38(36)40)28-12-4-6-16-33(28)42-34)27-14-8-13-26-25-11-3-5-15-31(25)41(39)37(26)27/h3-21H,1-2H3.

What are the key properties of 5-methyl-8-(3-methylphenyl)-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?

5-methyl-8-(3-methylphenyl)-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 536.44 g/mol, XLogP of 8.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-8-(3-methylphenyl)-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 174068850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).