3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine

C58H36N4O2S — CID 164813167

IUPAC3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c(c3)sc3nc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)oc5ccccc56)cnc34)cc2)cc1
InChIInChI=1S/C58H36N4O2S/c1-3-11-37(12-4-1)39-19-23-41(24-20-39)61(43-27-30-48-46-15-7-9-17-51(46)63-53(48)33-43)45-29-32-50-55(35-45)65-58-57(50)59-36-56(60-58)62(42-25-21-40(22-26-42)38-13-5-2-6-14-38)44-28-31-49-47-16-8-10-18-52(47)64-54(49)34-44/h1-36H
InChIKeyZLXKSZIYKKPTIL-UHFFFAOYSA-N
MW853.02 g/mol
LogP16.92
Rot. Bonds8

About 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine

3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine (PubChem CID 164813167) has the molecular formula C58H36N4O2S and a molecular weight of 853.02 g/mol. Its IUPAC name is 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine.

Molecular Properties

Compound Name3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine
PubChem CID164813167
Molecular FormulaC58H36N4O2S
Molecular Weight853.02 g/mol
Exact Mass852.26
IUPAC Name3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c(c3)sc3nc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)oc5ccccc56)cnc34)cc2)cc1
InChIInChI=1S/C58H36N4O2S/c1-3-11-37(12-4-1)39-19-23-41(24-20-39)61(43-27-30-48-46-15-7-9-17-51(46)63-53(48)33-43)45-29-32-50-55(35-45)65-58-57(50)59-36-56(60-58)62(42-25-21-40(22-26-42)38-13-5-2-6-14-38)44-28-31-49-47-16-8-10-18-52(47)64-54(49)34-44/h1-36H
InChIKeyZLXKSZIYKKPTIL-UHFFFAOYSA-N
XLogP16.92
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.02
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine with MolForge

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Related Compounds

5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-bis(4-phenylphenyl)-8-oxa-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine
CID 164813070
5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 164813420
3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzofuro[3,2-b]pyridine-3,7-diamine
CID 164813283
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-bis(4-phenylphenyl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 164813341
2-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 146574016
2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine
CID 164813406
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-diphenyl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine
CID 164813054
N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;N,N-bis(4-phenylphenyl)dibenzofuran-3-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 157238587
5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 164813260
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933
N-[4-[4-(N-dibenzothiophen-2-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 161374051

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine?
The IUPAC name of 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine (CID 164813167) is 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine.
What is the SMILES notation for 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine?
The canonical SMILES for 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine is c1ccc(-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c(c3)sc3nc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)oc5ccccc56)cnc34)cc2)cc1.
What is the InChIKey of 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine?
The InChIKey is ZLXKSZIYKKPTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O2S/c1-3-11-37(12-4-1)39-19-23-41(24-20-39)61(43-27-30-48-46-15-7-9-17-51(46)63-53(48)33-43)45-29-32-50-55(35-45)65-58-57(50)59-36-56(60-58)62(42-25-21-40(22-26-42)38-13-5-2-6-14-38)44-28-31-49-47-16-8-10-18-52(47)64-54(49)34-44/h1-36H.
What are the key properties of 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine?
3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine has a molecular weight of 853.02 g/mol, XLogP of 16.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine is sourced from PubChem (CID 164813167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).