4-(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)-pentadecaen-16-yl)benzonitrile

C37H20BN3O — CID 165052779

About 4-(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)-pentadecaen-16-yl)benzonitrile

4-(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)-pentadecaen-16-yl)benzonitrile (PubChem CID 165052779) has the molecular formula C37H20BN3O and a molecular weight of 533.40 g/mol. Its IUPAC name is 4-(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)-pentadecaen-16-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(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)-pentadecaen-16-yl)benzonitrile
• PubChem CID: 165052779
• Molecular Formula: C37H20BN3O
• Molecular Weight: 533.40 g/mol
• Exact Mass: 533.17
• IUPAC Name: 4-(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)-pentadecaen-16-yl)benzonitrile
• SMILES: N#Cc1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cccc4c2N3c2ccccc2O4)cc1
• InChI: InChI=1S/C37H20BN3O/c39-21-22-15-17-23(18-16-22)24-19-31-35-32(20-24)41-30-12-3-4-13-33(30)42-34-14-6-10-28(37(34)41)38(35)27-9-5-8-26-25-7-1-2-11-29(25)40(31)36(26)27/h1-20H
• InChIKey: PTAPCTFCZCJZRQ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 41.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	7.04
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 4-(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)-pentadecaen-16-yl)benzonitrile?

The IUPAC name of 4-(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)-pentadecaen-16-yl)benzonitrile (CID 165052779) is 4-(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)-pentadecaen-16-yl)benzonitrile.

What is the SMILES notation for 4-(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)-pentadecaen-16-yl)benzonitrile?

The canonical SMILES for 4-(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)-pentadecaen-16-yl)benzonitrile is N#Cc1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cccc4c2N3c2ccccc2O4)cc1.

What is the InChIKey of 4-(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)-pentadecaen-16-yl)benzonitrile?

The InChIKey is PTAPCTFCZCJZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20BN3O/c39-21-22-15-17-23(18-16-22)24-19-31-35-32(20-24)41-30-12-3-4-13-33(30)42-34-14-6-10-28(37(34)41)38(35)27-9-5-8-26-25-7-1-2-11-29(25)40(31)36(26)27/h1-20H.

What are the key properties of 4-(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)-pentadecaen-16-yl)benzonitrile?

4-(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)-pentadecaen-16-yl)benzonitrile has a molecular weight of 533.40 g/mol, XLogP of 7.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(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)-pentadecaen-16-yl)benzonitrile is sourced from PubChem (CID 165052779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).