16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene

C37H20BN3O — CID 165038338

About 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene

16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene (PubChem CID 165038338) has the molecular formula C37H20BN3O and a molecular weight of 533.40 g/mol. Its IUPAC name is 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene.

Molecular Properties

• Compound Name: 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene
• PubChem CID: 165038338
• Molecular Formula: C37H20BN3O
• Molecular Weight: 533.40 g/mol
• Exact Mass: 533.17
• IUPAC Name: 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene
• SMILES: [C-]#[N+]c1cccc(-c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cccc4c2N3c2ccccc2O4)c1
• InChI: InChI=1S/C37H20BN3O/c1-39-24-10-6-9-22(19-24)23-20-31-35-32(21-23)41-30-16-4-5-17-33(30)42-34-18-8-14-28(37(34)41)38(35)27-13-7-12-26-25-11-2-3-15-29(25)40(31)36(26)27/h2-21H
• InChIKey: SBXXYFLIWFPVSA-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 21.76 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene?

The IUPAC name of 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene (CID 165038338) is 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene.

What is the SMILES notation for 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene?

The canonical SMILES for 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene is [C-]#[N+]c1cccc(-c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cccc4c2N3c2ccccc2O4)c1.

What is the InChIKey of 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene?

The InChIKey is SBXXYFLIWFPVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20BN3O/c1-39-24-10-6-9-22(19-24)23-20-31-35-32(21-23)41-30-16-4-5-17-33(30)42-34-18-8-14-28(37(34)41)38(35)27-13-7-12-26-25-11-2-3-15-29(25)40(31)36(26)27/h2-21H.

What are the key properties of 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene?

16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene has a molecular weight of 533.40 g/mol, XLogP of 7.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3-isocyanophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene is sourced from PubChem (CID 165038338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).