8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C42H25BN2S2 — CID 153317149

About 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 153317149) has the molecular formula C42H25BN2S2 and a molecular weight of 632.62 g/mol. Its IUPAC name is 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 153317149
• Molecular Formula: C42H25BN2S2
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.16
• IUPAC Name: 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: c1ccc2c(c1)B1c3ccccc3N(c3cccc4c3sc3ccccc34)c3cccc(c31)N2c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C42H25BN2S2/c1-7-24-38-26(12-1)28-14-9-22-36(41(28)46-38)44-32-18-5-3-16-30(32)43-31-17-4-6-19-33(31)45(35-21-11-20-34(44)40(35)43)37-23-10-15-29-27-13-2-8-25-39(27)47-42(29)37/h1-25H
• InChIKey: YDPXPBIILWVHBN-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	10.51
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 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 153317149) is 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc2c(c1)B1c3ccccc3N(c3cccc4c3sc3ccccc34)c3cccc(c31)N2c1cccc2c1sc1ccccc12.

What is the InChIKey of 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is YDPXPBIILWVHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S2/c1-7-24-38-26(12-1)28-14-9-22-36(41(28)46-38)44-32-18-5-3-16-30(32)43-31-17-4-6-19-33(31)45(35-21-11-20-34(44)40(35)43)37-23-10-15-29-27-13-2-8-25-39(27)47-42(29)37/h1-25H.

What are the key properties of 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 632.62 g/mol, XLogP of 10.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 153317149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).