3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene

C43H30N2S — CID 144724779

IUPAC3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
SMILESC=CC.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
InChIInChI=1S/C40H24N2S.C3H6/c1-3-17-33-30(14-1)31-15-2-4-18-34(31)39-38(33)41-24-36(42-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)43-40(29)35;1-3-2/h1-24H;3H,1H2,2H3
InChIKeyNWOCOHCEVSCBKI-UHFFFAOYSA-N
MW606.79 g/mol
LogP12.50
Rot. Bonds3

About 3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene

3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene (PubChem CID 144724779) has the molecular formula C43H30N2S and a molecular weight of 606.79 g/mol. Its IUPAC name is 3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene.

Molecular Properties

Compound Name3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
PubChem CID144724779
Molecular FormulaC43H30N2S
Molecular Weight606.79 g/mol
Exact Mass606.21
IUPAC Name3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene
SMILESC=CC.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
InChIInChI=1S/C40H24N2S.C3H6/c1-3-17-33-30(14-1)31-15-2-4-18-34(31)39-38(33)41-24-36(42-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)43-40(29)35;1-3-2/h1-24H;3H,1H2,2H3
InChIKeyNWOCOHCEVSCBKI-UHFFFAOYSA-N
XLogP12.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-[9,9-dimethyl-7-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)fluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158509894
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063173
6-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600343
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-(3-chlorophenyl)phenanthro[9,10-b]pyrazine;(3-dibenzothiophen-4-ylphenyl)boronic acid;3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 158777284
3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475659
3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)phenanthro[9,10-b]pyrazine
CID 58410378
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043
21-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-23-thia-15,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,24-dodecaene
CID 139337392
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene?
The IUPAC name of 3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene (CID 144724779) is 3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene.
What is the SMILES notation for 3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene?
The canonical SMILES for 3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene is C=CC.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.
What is the InChIKey of 3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene?
The InChIKey is NWOCOHCEVSCBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S.C3H6/c1-3-17-33-30(14-1)31-15-2-4-18-34(31)39-38(33)41-24-36(42-39)28-13-8-11-26(23-28)25-10-7-12-27(22-25)29-19-9-20-35-32-16-5-6-21-37(32)43-40(29)35;1-3-2/h1-24H;3H,1H2,2H3.
What are the key properties of 3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene?
3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene has a molecular weight of 606.79 g/mol, XLogP of 12.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;prop-1-ene is sourced from PubChem (CID 144724779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).