14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C37H21NS2 — CID 129122879

IUPAC14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc2c(c1)nc(-c1ccc(-c3cccc4c3sc3ccccc34)cc1)c1cc3sc4ccccc4c3cc12
InChIInChI=1S/C37H21NS2/c1-4-13-32-25(8-1)29-20-30-27-10-3-5-14-33(27)39-35(30)21-31(29)36(38-32)23-18-16-22(17-19-23)24-11-7-12-28-26-9-2-6-15-34(26)40-37(24)28/h1-21H
InChIKeySTNDPVOPIKIQCR-UHFFFAOYSA-N
MW543.72 g/mol
LogP11.46
Rot. Bonds2

About 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 129122879) has the molecular formula C37H21NS2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID129122879
Molecular FormulaC37H21NS2
Molecular Weight543.72 g/mol
Exact Mass543.11
IUPAC Name14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc2c(c1)nc(-c1ccc(-c3cccc4c3sc3ccccc34)cc1)c1cc3sc4ccccc4c3cc12
InChIInChI=1S/C37H21NS2/c1-4-13-32-25(8-1)29-20-30-27-10-3-5-14-33(27)39-35(30)21-31(29)36(38-32)23-18-16-22(17-19-23)24-11-7-12-28-26-9-2-6-15-34(26)40-37(24)28/h1-21H
InChIKeySTNDPVOPIKIQCR-UHFFFAOYSA-N
XLogP11.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene with MolForge

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Related Compounds

12-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-i]phenanthridine
CID 129123000
14-(3-phenanthren-9-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122800
14-(4-isoquinolin-1-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122688
6-(4-dibenzothiophen-4-ylphenyl)-2,3-diphenylquinoxaline
CID 165098690
14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122771
21-(3-dibenzothiophen-4-ylphenyl)-10-phenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 129124530
21-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 145067411
2-phenyl-4-[4-[6-[4-(2-phenylquinazolin-4-yl)phenyl]dibenzothiophen-2-yl]phenyl]quinazoline
CID 155328667
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
5-(4-dibenzothiophen-4-ylphenyl)-3-naphthalen-2-yl-2-phenylquinoxaline
CID 171724764
4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
CID 163817234

Frequently Asked Questions

What is the IUPAC name of 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 129122879) is 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc2c(c1)nc(-c1ccc(-c3cccc4c3sc3ccccc34)cc1)c1cc3sc4ccccc4c3cc12.
What is the InChIKey of 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is STNDPVOPIKIQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS2/c1-4-13-32-25(8-1)29-20-30-27-10-3-5-14-33(27)39-35(30)21-31(29)36(38-32)23-18-16-22(17-19-23)24-11-7-12-28-26-9-2-6-15-34(26)40-37(24)28/h1-21H.
What are the key properties of 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 543.72 g/mol, XLogP of 11.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-dibenzothiophen-4-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 129122879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).