3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

C54H30N2O2S — CID 146600329

IUPAC3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2ccc3sc4nc(-c5cccc(-c6cccc7c6oc6ccc8ccccc8c67)c5)cnc4c3c2)cc(-c2cccc3c2oc2ccc4ccccc4c23)c1
InChIInChI=1S/C54H30N2O2S/c1-3-15-38-31(9-1)21-24-46-49(38)42-19-7-17-40(52(42)57-46)35-12-5-11-33(27-35)34-23-26-48-44(29-34)51-54(59-48)56-45(30-55-51)37-14-6-13-36(28-37)41-18-8-20-43-50-39-16-4-2-10-32(39)22-25-47(50)58-53(41)43/h1-30H
InChIKeyCRUQZEYCPIPXPJ-UHFFFAOYSA-N
MW770.91 g/mol
LogP15.62
Rot. Bonds4

About 3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 146600329) has the molecular formula C54H30N2O2S and a molecular weight of 770.91 g/mol. Its IUPAC name is 3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID146600329
Molecular FormulaC54H30N2O2S
Molecular Weight770.91 g/mol
Exact Mass770.20
IUPAC Name3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1cc(-c2ccc3sc4nc(-c5cccc(-c6cccc7c6oc6ccc8ccccc8c67)c5)cnc4c3c2)cc(-c2cccc3c2oc2ccc4ccccc4c23)c1
InChIInChI=1S/C54H30N2O2S/c1-3-15-38-31(9-1)21-24-46-49(38)42-19-7-17-40(52(42)57-46)35-12-5-11-33(27-35)34-23-26-48-44(29-34)51-54(59-48)56-45(30-55-51)37-14-6-13-36(28-37)41-18-8-20-43-50-39-16-4-2-10-32(39)22-25-47(50)58-53(41)43/h1-30H
InChIKeyCRUQZEYCPIPXPJ-UHFFFAOYSA-N
XLogP15.62
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.91
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
CID 134273527
2,8-bis(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600420
3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenanthro[9,10-b]pyrazine;3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)phenanthro[9,10-b]pyrazine;3-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 159603880
14-(3-dibenzofuran-4-ylphenyl)-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456832
2-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134430112
15-[3-(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)phenyl]-11-oxa-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456760
3-[3-[4-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-dinaphthalen-2-ylphenanthro[9,10-b]pyrazine
CID 129063494
3-[3-[6-(6-dibenzofuran-4-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063442
3-(3-dibenzofuran-4-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 58410421
3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
CID 158252375
3,8-bis(3-benzo[a]carbazol-11-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 146600800
3-[3-[3-[3-(3-naphtho[2,3-b][1]benzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 118488096

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 146600329) is 3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is c1cc(-c2ccc3sc4nc(-c5cccc(-c6cccc7c6oc6ccc8ccccc8c67)c5)cnc4c3c2)cc(-c2cccc3c2oc2ccc4ccccc4c23)c1.
What is the InChIKey of 3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is CRUQZEYCPIPXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N2O2S/c1-3-15-38-31(9-1)21-24-46-49(38)42-19-7-17-40(52(42)57-46)35-12-5-11-33(27-35)34-23-26-48-44(29-34)51-54(59-48)56-45(30-55-51)37-14-6-13-36(28-37)41-18-8-20-43-50-39-16-4-2-10-32(39)22-25-47(50)58-53(41)43/h1-30H.
What are the key properties of 3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 770.91 g/mol, XLogP of 15.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 146600329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).