6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole

C42H23N3S2 — CID 134534086

IUPAC6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1cnc2c(c1)ccc1cc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)c5c6ccccc6sc5c43)cnc12
InChIInChI=1S/C42H23N3S2/c1-4-12-34-28(9-1)33-22-31(25-17-18-37-32(21-25)29-10-2-5-13-35(29)46-37)38-30-11-3-6-14-36(30)47-42(38)41(33)45(34)27-20-26-16-15-24-8-7-19-43-39(24)40(26)44-23-27/h1-23H
InChIKeyPGOHPLDRNGOKEI-UHFFFAOYSA-N
MW633.80 g/mol
LogP12.28
Rot. Bonds2

About 6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole

6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 134534086) has the molecular formula C42H23N3S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID134534086
Molecular FormulaC42H23N3S2
Molecular Weight633.80 g/mol
Exact Mass633.13
IUPAC Name6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1cnc2c(c1)ccc1cc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)c5c6ccccc6sc5c43)cnc12
InChIInChI=1S/C42H23N3S2/c1-4-12-34-28(9-1)33-22-31(25-17-18-37-32(21-25)29-10-2-5-13-35(29)46-37)38-30-11-3-6-14-36(30)47-42(38)41(33)45(34)27-20-26-16-15-24-8-7-19-43-39(24)40(26)44-23-27/h1-23H
InChIKeyPGOHPLDRNGOKEI-UHFFFAOYSA-N
XLogP12.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole (CID 134534086) is 6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole is c1cnc2c(c1)ccc1cc(-n3c4ccccc4c4cc(-c5ccc6sc7ccccc7c6c5)c5c6ccccc6sc5c43)cnc12.
What is the InChIKey of 6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is PGOHPLDRNGOKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3S2/c1-4-12-34-28(9-1)33-22-31(25-17-18-37-32(21-25)29-10-2-5-13-35(29)46-37)38-30-11-3-6-14-36(30)47-42(38)41(33)45(34)27-20-26-16-15-24-8-7-19-43-39(24)40(26)44-23-27/h1-23H.
What are the key properties of 6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?
6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 633.80 g/mol, XLogP of 12.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 134534086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).