2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine

C37H25NS — CID 89369569

IUPAC2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
SMILESCc1ccc2sc3c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6n5)c4)cc(C)cc3c2c1
InChIInChI=1S/C37H25NS/c1-22-14-17-35-32(18-22)33-20-23(2)19-31(37(33)39-35)24-8-7-9-25(21-24)34-16-15-30-28-12-4-3-10-26(28)27-11-5-6-13-29(27)36(30)38-34/h3-21H,1-2H3
InChIKeyNSTLKEOIWNWRDZ-UHFFFAOYSA-N
MW515.68 g/mol
LogP10.86
Rot. Bonds2

About 2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine

2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine (PubChem CID 89369569) has the molecular formula C37H25NS and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine.

Molecular Properties

Compound Name2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
PubChem CID89369569
Molecular FormulaC37H25NS
Molecular Weight515.68 g/mol
Exact Mass515.17
IUPAC Name2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
SMILESCc1ccc2sc3c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6n5)c4)cc(C)cc3c2c1
InChIInChI=1S/C37H25NS/c1-22-14-17-35-32(18-22)33-20-23(2)19-31(37(33)39-35)24-8-7-9-25(21-24)34-16-15-30-28-12-4-3-10-26(28)27-11-5-6-13-29(27)36(30)38-34/h3-21H,1-2H3
InChIKeyNSTLKEOIWNWRDZ-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

10-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858400
2-[3-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369498
2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine
CID 89369500
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352
2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369504
2-[3-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,8-dimethyldibenzothiophen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139312034
2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
CID 90049990
2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine
CID 89369534
2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67888383
3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068786
2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline
CID 59010486

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
The IUPAC name of 2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine (CID 89369569) is 2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine.
What is the SMILES notation for 2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
The canonical SMILES for 2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine is Cc1ccc2sc3c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6n5)c4)cc(C)cc3c2c1.
What is the InChIKey of 2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
The InChIKey is NSTLKEOIWNWRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25NS/c1-22-14-17-35-32(18-22)33-20-23(2)19-31(37(33)39-35)24-8-7-9-25(21-24)34-16-15-30-28-12-4-3-10-26(28)27-11-5-6-13-29(27)36(30)38-34/h3-21H,1-2H3.
What are the key properties of 2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
2-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]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-[3-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine is sourced from PubChem (CID 89369569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).