2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine

C37H26N2S — CID 58410239

IUPAC2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine
SMILESCC(C)c1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C37H26N2S/c1-22(2)33-34(39-36-30-17-6-4-14-27(30)26-13-3-5-16-29(26)35(36)38-33)24-12-9-11-23(21-24)25-18-10-19-31-28-15-7-8-20-32(28)40-37(25)31/h3-22H,1-2H3
InChIKeyBIROLIRZGMEDKB-UHFFFAOYSA-N
MW530.70 g/mol
LogP10.76
Rot. Bonds3

About 2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine

2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine (PubChem CID 58410239) has the molecular formula C37H26N2S and a molecular weight of 530.70 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine
PubChem CID58410239
Molecular FormulaC37H26N2S
Molecular Weight530.70 g/mol
Exact Mass530.18
IUPAC Name2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine
SMILESCC(C)c1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C37H26N2S/c1-22(2)33-34(39-36-30-17-6-4-14-27(30)26-13-3-5-16-29(26)35(36)38-33)24-12-9-11-23(21-24)25-18-10-19-31-28-15-7-8-20-32(28)40-37(25)31/h3-22H,1-2H3
InChIKeyBIROLIRZGMEDKB-UHFFFAOYSA-N
XLogP10.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
CID 139337392
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
CID 144724779
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-[9,9-dimethyl-7-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158509894
3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole
CID 126500694
2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
CID 90049990
4-(3-phenanthren-9-ylphenyl)dibenzothiophene;4-[4-[3-[3-(3-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene;4-[4-[3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene
CID 157203788
2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine?
The IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine (CID 58410239) is 2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine is CC(C)c1nc2c3ccccc3c3ccccc3c2nc1-c1cccc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine?
The InChIKey is BIROLIRZGMEDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2S/c1-22(2)33-34(39-36-30-17-6-4-14-27(30)26-13-3-5-16-29(26)35(36)38-33)24-12-9-11-23(21-24)25-18-10-19-31-28-15-7-8-20-32(28)40-37(25)31/h3-22H,1-2H3.
What are the key properties of 2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine?
2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine has a molecular weight of 530.70 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).