2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

C40H25BN2OS — CID 140795665

About 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (PubChem CID 140795665) has the molecular formula C40H25BN2OS and a molecular weight of 592.53 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

Molecular Properties

• Compound Name: 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
• PubChem CID: 140795665
• Molecular Formula: C40H25BN2OS
• Molecular Weight: 592.53 g/mol
• Exact Mass: 592.18
• IUPAC Name: 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
• SMILES: c1ccc(B2c3oc4ccccc4c3N(c3ccc4sc5ccccc5c4c3)c3c2n(-c2ccccc2)c2ccccc32)cc1
• InChI: InChI=1S/C40H25BN2OS/c1-3-13-26(14-4-1)41-39-37(30-18-7-10-20-33(30)42(39)27-15-5-2-6-16-27)43(38-31-19-8-11-21-34(31)44-40(38)41)28-23-24-36-32(25-28)29-17-9-12-22-35(29)45-36/h1-25H
• InChIKey: KQWVNBCMPZIZNY-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	9.04
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 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

The IUPAC name of 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (CID 140795665) is 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

What is the SMILES notation for 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

The canonical SMILES for 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is c1ccc(B2c3oc4ccccc4c3N(c3ccc4sc5ccccc5c4c3)c3c2n(-c2ccccc2)c2ccccc32)cc1.

What is the InChIKey of 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

The InChIKey is KQWVNBCMPZIZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25BN2OS/c1-3-13-26(14-4-1)41-39-37(30-18-7-10-20-33(30)42(39)27-15-5-2-6-16-27)43(38-31-19-8-11-21-34(31)44-40(38)41)28-23-24-36-32(25-28)29-17-9-12-22-35(29)45-36/h1-25H.

What are the key properties of 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?

2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene has a molecular weight of 592.53 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-2-yl-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is sourced from PubChem (CID 140795665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).