8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene

C39H31BN4O — CID 166583639

About 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene

8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene (PubChem CID 166583639) has the molecular formula C39H31BN4O and a molecular weight of 582.52 g/mol. Its IUPAC name is 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene.

Molecular Properties

• Compound Name: 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene
• PubChem CID: 166583639
• Molecular Formula: C39H31BN4O
• Molecular Weight: 582.52 g/mol
• Exact Mass: 582.26
• IUPAC Name: 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene
• SMILES: c1ccc(N2c3cccc4c3B(c3ccccc3N4c3ccc4c(c3)N3CCCC35CCCN45)c3c2oc2ccccc32)cc1
• InChI: InChI=1S/C39H31BN4O/c1-2-11-26(12-3-1)44-33-17-8-16-32-37(33)40(36-28-13-4-7-18-35(28)45-38(36)44)29-14-5-6-15-30(29)43(32)27-19-20-31-34(25-27)42-24-10-22-39(42)21-9-23-41(31)39/h1-8,11-20,25H,9-10,21-24H2
• InChIKey: OFHOIWNNEWLWJW-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.52
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene?

The IUPAC name of 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene (CID 166583639) is 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene.

What is the SMILES notation for 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene?

The canonical SMILES for 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene is c1ccc(N2c3cccc4c3B(c3ccccc3N4c3ccc4c(c3)N3CCCC35CCCN45)c3c2oc2ccccc32)cc1.

What is the InChIKey of 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene?

The InChIKey is OFHOIWNNEWLWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31BN4O/c1-2-11-26(12-3-1)44-33-17-8-16-32-37(33)40(36-28-13-4-7-18-35(28)45-38(36)44)29-14-5-6-15-30(29)43(32)27-19-20-31-34(25-27)42-24-10-22-39(42)21-9-23-41(31)39/h1-8,11-20,25H,9-10,21-24H2.

What are the key properties of 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene?

8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene has a molecular weight of 582.52 g/mol, XLogP of 7.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,10-diazatetracyclo[9.4.0.02,6.06,10]pentadeca-1(11),12,14-trien-13-yl)-14-phenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9,11,13(24),15(23),17,19,21-decaene is sourced from PubChem (CID 166583639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).