3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine

C46H28N2S — CID 58410093

IUPAC3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)cnc32)cc1
InChIInChI=1S/C46H28N2S/c1-3-10-29(11-4-1)32-18-21-37-39(25-32)40-26-33(30-12-5-2-6-13-30)19-22-38(40)46-45(37)47-28-42(48-46)35-15-9-14-31(24-35)34-20-23-44-41(27-34)36-16-7-8-17-43(36)49-44/h1-28H
InChIKeyMMUOCWSUZHYITN-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

About 3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine

3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine (PubChem CID 58410093) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
PubChem CID58410093
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)cnc32)cc1
InChIInChI=1S/C46H28N2S/c1-3-10-29(11-4-1)32-18-21-37-39(25-32)40-26-33(30-12-5-2-6-13-30)19-22-38(40)46-45(37)47-28-42(48-46)35-15-9-14-31(24-35)34-20-23-44-41(27-34)36-16-7-8-17-43(36)49-44/h1-28H
InChIKeyMMUOCWSUZHYITN-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 512.97
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

3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043
3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410089
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129075586
3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine
CID 58410390
3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063218
3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 160715656
3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425350
3-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
CID 129063289
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine (CID 58410093) is 3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)cnc32)cc1.
What is the InChIKey of 3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine?
The InChIKey is MMUOCWSUZHYITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-10-29(11-4-1)32-18-21-37-39(25-32)40-26-33(30-12-5-2-6-13-30)19-22-38(40)46-45(37)47-28-42(48-46)35-15-9-14-31(24-35)34-20-23-44-41(27-34)36-16-7-8-17-43(36)49-44/h1-28H.
What are the key properties of 3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine?
3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).