4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

About 4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171736945) has the molecular formula C60H36BNS3 and a molecular weight of 877.97 g/mol. Its IUPAC name is 4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name	4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID	171736945
Molecular Formula	C60H36BNS3
Molecular Weight	877.97 g/mol
Exact Mass	877.21
IUPAC Name	4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILES	c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccc(-c4cccc5c4sc4ccccc45)cc3B3c4cc(-c5cccc6c5sc5ccccc56)ccc4Sc4cccc2c43)cc1
InChI	InChI=1S/C60H36BNS3/c1-3-15-37(16-4-1)41-21-11-22-42(38-17-5-2-6-18-38)58(41)62-51-33-31-39(43-23-12-25-47-45-19-7-9-28-53(45)64-59(43)47)35-49(51)61-50-36-40(32-34-55(50)63-56-30-14-27-52(62)57(56)61)44-24-13-26-48-46-20-8-10-29-54(46)65-60(44)48/h1-36H
InChIKey	DSXMLMRATBSFIP-UHFFFAOYSA-N
XLogP	15.85
TPSA	3.24 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.97
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171736945) is 4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccc(-c4cccc5c4sc4ccccc45)cc3B3c4cc(-c5cccc6c5sc5ccccc56)ccc4Sc4cccc2c43)cc1.

What is the InChIKey of 4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is DSXMLMRATBSFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36BNS3/c1-3-15-37(16-4-1)41-21-11-22-42(38-17-5-2-6-18-38)58(41)62-51-33-31-39(43-23-12-25-47-45-19-7-9-28-53(45)64-59(43)47)35-49(51)61-50-36-40(32-34-55(50)63-56-30-14-27-52(62)57(56)61)44-24-13-26-48-46-20-8-10-29-54(46)65-60(44)48/h1-36H.

What are the key properties of 4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 877.97 g/mol, XLogP of 15.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-di(dibenzothiophen-4-yl)-14-(2,6-diphenylphenyl)-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171736945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).