10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine

C36H24N2S — CID 88858605

IUPAC10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCc1cccc2c1sc1c(C)cc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)cc3)cc12
InChIInChI=1S/C36H24N2S/c1-21-6-5-9-30-32-20-26(18-22(2)36(32)39-35(21)30)24-12-10-23(11-13-24)25-14-15-29-31(19-25)27-7-3-4-8-28(27)33-34(29)38-17-16-37-33/h3-20H,1-2H3
InChIKeyOOIDYDXEICKGMJ-UHFFFAOYSA-N
MW516.67 g/mol
LogP10.25
Rot. Bonds2

About 10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine

10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 88858605) has the molecular formula C36H24N2S and a molecular weight of 516.67 g/mol. Its IUPAC name is 10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID88858605
Molecular FormulaC36H24N2S
Molecular Weight516.67 g/mol
Exact Mass516.17
IUPAC Name10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCc1cccc2c1sc1c(C)cc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)cc3)cc12
InChIInChI=1S/C36H24N2S/c1-21-6-5-9-30-32-20-26(18-22(2)36(32)39-35(21)30)24-12-10-23(11-13-24)25-14-15-29-31(19-25)27-7-3-4-8-28(27)33-34(29)38-17-16-37-33/h3-20H,1-2H3
InChIKeyOOIDYDXEICKGMJ-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-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858593
10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858592
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-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
7,10-diphenylphenanthro[9,10-b]pyrazine;ethane
CID 143925438
10-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858400
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine
CID 88858582
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-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063291

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 88858605) is 10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is Cc1cccc2c1sc1c(C)cc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)cc3)cc12.
What is the InChIKey of 10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is OOIDYDXEICKGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2S/c1-21-6-5-9-30-32-20-26(18-22(2)36(32)39-35(21)30)24-12-10-23(11-13-24)25-14-15-29-31(19-25)27-7-3-4-8-28(27)33-34(29)38-17-16-37-33/h3-20H,1-2H3.
What are the key properties of 10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
10-[4-(4,6-dimethyldibenzothiophen-2-yl)phenyl]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-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88858605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).