4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

About 4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 153317108) has the molecular formula C48H31BN2S and a molecular weight of 678.67 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name	4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID	153317108
Molecular Formula	C48H31BN2S
Molecular Weight	678.67 g/mol
Exact Mass	678.23
IUPAC Name	4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILES	c1ccc(N2c3ccccc3B3c4cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)ccc4N(c4ccccc4)c4cccc2c43)cc1
InChI	InChI=1S/C48H31BN2S/c1-3-12-36(13-4-1)50-42-18-9-8-17-40(42)49-41-31-35(26-28-43(41)51(37-14-5-2-6-15-37)45-20-11-19-44(50)48(45)49)33-24-22-32(23-25-33)34-27-29-47-39(30-34)38-16-7-10-21-46(38)52-47/h1-31H
InChIKey	GKKLZHPISMLICG-UHFFFAOYSA-N
XLogP	11.47
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.67
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 153317108) is 4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(N2c3ccccc3B3c4cc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)ccc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is GKKLZHPISMLICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BN2S/c1-3-12-36(13-4-1)50-42-18-9-8-17-40(42)49-41-31-35(26-28-43(41)51(37-14-5-2-6-15-37)45-20-11-19-44(50)48(45)49)33-24-22-32(23-25-33)34-27-29-47-39(30-34)38-16-7-10-21-46(38)52-47/h1-31H.

What are the key properties of 4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 678.67 g/mol, XLogP of 11.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 153317108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).