2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine

C37H25NS — CID 89369534

IUPAC2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine
SMILESCc1cc(-c2cccc3c2sc2ccccc23)c(C)cc1-c1ccc2c3ccccc3c3ccccc3c2n1
InChIInChI=1S/C37H25NS/c1-22-21-33(23(2)20-32(22)31-16-9-15-30-27-13-7-8-17-35(27)39-37(30)31)34-19-18-29-26-12-4-3-10-24(26)25-11-5-6-14-28(25)36(29)38-34/h3-21H,1-2H3
InChIKeyARMYYNDMHFJCIQ-UHFFFAOYSA-N
MW515.68 g/mol
LogP10.86
Rot. Bonds2

About 2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine

2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine (PubChem CID 89369534) has the molecular formula C37H25NS and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine
PubChem CID89369534
Molecular FormulaC37H25NS
Molecular Weight515.68 g/mol
Exact Mass515.17
IUPAC Name2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine
SMILESCc1cc(-c2cccc3c2sc2ccccc23)c(C)cc1-c1ccc2c3ccccc3c3ccccc3c2n1
InChIInChI=1S/C37H25NS/c1-22-21-33(23(2)20-32(22)31-16-9-15-30-27-13-7-8-17-35(27)39-37(30)31)34-19-18-29-26-12-4-3-10-24(26)25-11-5-6-14-28(25)36(29)38-34/h3-21H,1-2H3
InChIKeyARMYYNDMHFJCIQ-UHFFFAOYSA-N
XLogP10.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
CID 59386402
2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline
CID 90050277
2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
2-[3-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369498
2-dibenzothiophen-4-yl-4-methyl-5-(3-methyltriphenylen-2-yl)pyridine
CID 121463376
2-[2-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369521
2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369516
2-(2-dibenzothiophen-4-ylphenyl)-9-naphthalen-2-yl-1,10-phenanthroline
CID 90049996
2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369504
3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068867
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284
20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123262812

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine?
The IUPAC name of 2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine (CID 89369534) is 2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine.
What is the SMILES notation for 2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine?
The canonical SMILES for 2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine is Cc1cc(-c2cccc3c2sc2ccccc23)c(C)cc1-c1ccc2c3ccccc3c3ccccc3c2n1.
What is the InChIKey of 2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine?
The InChIKey is ARMYYNDMHFJCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25NS/c1-22-21-33(23(2)20-32(22)31-16-9-15-30-27-13-7-8-17-35(27)39-37(30)31)34-19-18-29-26-12-4-3-10-24(26)25-11-5-6-14-28(25)36(29)38-34/h3-21H,1-2H3.
What are the key properties of 2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine?
2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine has a molecular weight of 515.68 g/mol, XLogP of 10.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine is sourced from PubChem (CID 89369534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).