10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine

C40H24N2S — CID 88858379

IUPAC10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccccc2-c2cccc3c2sc2ccccc23)c(-c2ccc3c(c2)c2ccccc2c2nccnc32)c1
InChIInChI=1S/C40H24N2S/c1-2-11-27(28-12-3-4-13-29(28)34-17-9-18-35-31-15-7-8-19-37(31)43-40(34)35)26(10-1)25-20-21-33-36(24-25)30-14-5-6-16-32(30)38-39(33)42-23-22-41-38/h1-24H
InChIKeyKUJRHXOPGGKSHM-UHFFFAOYSA-N
MW564.71 g/mol
LogP11.31
Rot. Bonds3

About 10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine

10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 88858379) has the molecular formula C40H24N2S and a molecular weight of 564.71 g/mol. Its IUPAC name is 10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID88858379
Molecular FormulaC40H24N2S
Molecular Weight564.71 g/mol
Exact Mass564.17
IUPAC Name10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccccc2-c2cccc3c2sc2ccccc23)c(-c2ccc3c(c2)c2ccccc2c2nccnc32)c1
InChIInChI=1S/C40H24N2S/c1-2-11-27(28-12-3-4-13-29(28)34-17-9-18-35-31-15-7-8-19-37(31)43-40(34)35)26(10-1)25-20-21-33-36(24-25)30-14-5-6-16-32(30)38-39(33)42-23-22-41-38/h1-24H
InChIKeyKUJRHXOPGGKSHM-UHFFFAOYSA-N
XLogP11.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 511.31
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-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063415
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325
10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063281
10-[4-[7-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063255
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-[4-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063291
7-(3-carbazol-9-ylphenyl)-10-(3-dibenzothiophen-4-ylphenyl)phenanthro[9,10-b]pyrazine
CID 89417098
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
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573

Frequently Asked Questions

What is the IUPAC name of 10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine (CID 88858379) is 10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2ccccc2-c2cccc3c2sc2ccccc23)c(-c2ccc3c(c2)c2ccccc2c2nccnc32)c1.
What is the InChIKey of 10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is KUJRHXOPGGKSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S/c1-2-11-27(28-12-3-4-13-29(28)34-17-9-18-35-31-15-7-8-19-37(31)43-40(34)35)26(10-1)25-20-21-33-36(24-25)30-14-5-6-16-32(30)38-39(33)42-23-22-41-38/h1-24H.
What are the key properties of 10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine?
10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 564.71 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88858379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).