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

C36H24N2S — CID 88858582

IUPAC10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine
SMILESCc1cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)c(C)cc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C36H24N2S/c1-21-18-30(24-12-14-34-32(20-24)26-8-5-6-10-33(26)39-34)22(2)17-29(21)23-11-13-28-31(19-23)25-7-3-4-9-27(25)35-36(28)38-16-15-37-35/h3-20H,1-2H3
InChIKeyDOBUZVLRSPXUSR-UHFFFAOYSA-N
MW516.67 g/mol
LogP10.25
Rot. Bonds2

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

10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine (PubChem CID 88858582) has the molecular formula C36H24N2S and a molecular weight of 516.67 g/mol. Its IUPAC name is 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine
PubChem CID88858582
Molecular FormulaC36H24N2S
Molecular Weight516.67 g/mol
Exact Mass516.17
IUPAC Name10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine
SMILESCc1cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)c(C)cc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C36H24N2S/c1-21-18-30(24-12-14-34-32(20-24)26-8-5-6-10-33(26)39-34)22(2)17-29(21)23-11-13-28-31(19-23)25-7-3-4-9-27(25)35-36(28)38-16-15-37-35/h3-20H,1-2H3
InChIKeyDOBUZVLRSPXUSR-UHFFFAOYSA-N
XLogP10.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 510.25
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

10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 160852164
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858588
10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858379
7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745295
10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858517
10-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858400
2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918
7-(3-dibenzothiophen-2-ylphenyl)-3-methylphenanthro[9,10-b]pyrazine;10-[2-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine;10-[2-(4,6,8-trimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 160795204
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
8-(4-carbazol-9-yl-2,5-dimethylphenyl)-[1]benzothiolo[3,2-b]pyridine
CID 122693121

Frequently Asked Questions

What is the IUPAC name of 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine (CID 88858582) is 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine is Cc1cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)c(C)cc1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine?
The InChIKey is DOBUZVLRSPXUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2S/c1-21-18-30(24-12-14-34-32(20-24)26-8-5-6-10-33(26)39-34)22(2)17-29(21)23-11-13-28-31(19-23)25-7-3-4-9-27(25)35-36(28)38-16-15-37-35/h3-20H,1-2H3.
What are the key properties of 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine?
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine has a molecular weight of 516.67 g/mol, XLogP of 10.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88858582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).