2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline

C60H38BNS3Si — CID 163423988

About 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline

2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline (PubChem CID 163423988) has the molecular formula C60H38BNS3Si and a molecular weight of 908.07 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 163423988
• Molecular Formula: C60H38BNS3Si
• Molecular Weight: 908.07 g/mol
• Exact Mass: 907.20
• IUPAC Name: 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline
• SMILES: c1ccc(-c2ccc3c(c2)[Si](c2ccccc2)(c2ccccc2)c2cc(-c4ccc5c(c4)sc4ccccc45)ccc2N3c2ccc3c(c2)B2c4ccccc4Sc4cccc(c42)S3)cc1
• InChI: InChI=1S/C60H38BNS3Si/c1-4-15-39(16-5-1)41-28-32-50-58(36-41)66(44-17-6-2-7-18-44,45-19-8-3-9-20-45)59-37-42(40-27-31-47-46-21-10-12-23-52(46)63-57(47)35-40)29-33-51(59)62(50)43-30-34-54-49(38-43)61-48-22-11-13-24-53(48)64-55-25-14-26-56(65-54)60(55)61/h1-38H
• InChIKey: DXSYHJHLWFVRAE-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 3.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.07
LogP ≤ 5	11.99
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-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline (CID 163423988) is 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline is c1ccc(-c2ccc3c(c2)[Si](c2ccccc2)(c2ccccc2)c2cc(-c4ccc5c(c4)sc4ccccc45)ccc2N3c2ccc3c(c2)B2c4ccccc4Sc4cccc(c42)S3)cc1.

What is the InChIKey of 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline?

The InChIKey is DXSYHJHLWFVRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38BNS3Si/c1-4-15-39(16-5-1)41-28-32-50-58(36-41)66(44-17-6-2-7-18-44,45-19-8-3-9-20-45)59-37-42(40-27-31-47-46-21-10-12-23-52(46)63-57(47)35-40)29-33-51(59)62(50)43-30-34-54-49(38-43)61-48-22-11-13-24-53(48)64-55-25-14-26-56(65-54)60(55)61/h1-38H.

What are the key properties of 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline?

2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline has a molecular weight of 908.07 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-3-yl-5-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)-8,10,10-triphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 163423988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).