15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene

C48H25N3OS2 — CID 134224670

IUPAC15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)oc1cc(-c3nc4sc5ccccc5c4nc3-n3c4cc5c(cc4c4c6ccccc6c6ccccc6c43)sc3ccccc35)ccc12
InChIInChI=1S/C48H25N3OS2/c1-3-15-32-27(11-1)28-12-2-4-16-33(28)46-43(32)36-25-42-35(31-14-6-9-19-40(31)53-42)24-37(36)51(46)47-44(50-48-45(49-47)34-17-7-10-20-41(34)54-48)26-21-22-30-29-13-5-8-18-38(29)52-39(30)23-26/h1-25H
InChIKeyONSBZTCZFVQBCK-UHFFFAOYSA-N
MW723.88 g/mol
LogP14.18
Rot. Bonds2

About 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene

15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene (PubChem CID 134224670) has the molecular formula C48H25N3OS2 and a molecular weight of 723.88 g/mol. Its IUPAC name is 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene
PubChem CID134224670
Molecular FormulaC48H25N3OS2
Molecular Weight723.88 g/mol
Exact Mass723.14
IUPAC Name15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)oc1cc(-c3nc4sc5ccccc5c4nc3-n3c4cc5c(cc4c4c6ccccc6c6ccccc6c43)sc3ccccc35)ccc12
InChIInChI=1S/C48H25N3OS2/c1-3-15-32-27(11-1)28-12-2-4-16-33(28)46-43(32)36-25-42-35(31-14-6-9-19-40(31)53-42)24-37(36)51(46)47-44(50-48-45(49-47)34-17-7-10-20-41(34)54-48)26-21-22-30-29-13-5-8-18-38(29)52-39(30)23-26/h1-25H
InChIKeyONSBZTCZFVQBCK-UHFFFAOYSA-N
XLogP14.18
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.88
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene?
The IUPAC name of 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene (CID 134224670) is 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene is c1ccc2c(c1)oc1cc(-c3nc4sc5ccccc5c4nc3-n3c4cc5c(cc4c4c6ccccc6c6ccccc6c43)sc3ccccc35)ccc12.
What is the InChIKey of 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene?
The InChIKey is ONSBZTCZFVQBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N3OS2/c1-3-15-32-27(11-1)28-12-2-4-16-33(28)46-43(32)36-25-42-35(31-14-6-9-19-40(31)53-42)24-37(36)51(46)47-44(50-48-45(49-47)34-17-7-10-20-41(34)54-48)26-21-22-30-29-13-5-8-18-38(29)52-39(30)23-26/h1-25H.
What are the key properties of 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene?
15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene has a molecular weight of 723.88 g/mol, XLogP of 14.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3-dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 134224670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).