3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine

C38H22N2S — CID 58410390

IUPAC3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)sc1ccc(-c3cccc4c(-c5cnc6c7ccccc7c7ccccc7c6n5)cccc34)cc12
InChIInChI=1S/C38H22N2S/c1-3-12-31-27(9-1)28-10-2-4-13-32(28)38-37(31)39-22-34(40-38)29-17-8-15-25-24(14-7-16-26(25)29)23-19-20-36-33(21-23)30-11-5-6-18-35(30)41-36/h1-22H
InChIKeyQJCQCEPAUKBEEH-UHFFFAOYSA-N
MW538.68 g/mol
LogP10.79
Rot. Bonds2

About 3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine

3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine (PubChem CID 58410390) has the molecular formula C38H22N2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine
PubChem CID58410390
Molecular FormulaC38H22N2S
Molecular Weight538.68 g/mol
Exact Mass538.15
IUPAC Name3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)sc1ccc(-c3cccc4c(-c5cnc6c7ccccc7c7ccccc7c6n5)cccc34)cc12
InChIInChI=1S/C38H22N2S/c1-3-12-31-27(9-1)28-10-2-4-13-32(28)38-37(31)39-22-34(40-38)29-17-8-15-25-24(14-7-16-26(25)29)23-19-20-36-33(21-23)30-11-5-6-18-35(30)41-36/h1-22H
InChIKeyQJCQCEPAUKBEEH-UHFFFAOYSA-N
XLogP10.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 510.79
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-[4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
CID 129063289
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043
3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 58410093
3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410089
3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063218
3-[2-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine;3-[2-(8-phenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine;3-[2-(4,6,8-triphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 157087580
3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410163
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284
3-[5-[5-(5-dibenzofuran-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
CID 129063512
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352
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-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129075586

Frequently Asked Questions

What is the IUPAC name of 3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine (CID 58410390) is 3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine is c1ccc2c(c1)sc1ccc(-c3cccc4c(-c5cnc6c7ccccc7c7ccccc7c6n5)cccc34)cc12.
What is the InChIKey of 3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine?
The InChIKey is QJCQCEPAUKBEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2S/c1-3-12-31-27(9-1)28-10-2-4-13-32(28)38-37(31)39-22-34(40-38)29-17-8-15-25-24(14-7-16-26(25)29)23-19-20-36-33(21-23)30-11-5-6-18-35(30)41-36/h1-22H.
What are the key properties of 3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine?
3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine has a molecular weight of 538.68 g/mol, XLogP of 10.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-dibenzothiophen-2-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).