2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione

C25H11N3O2S2 — CID 10026725

IUPAC2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione
SMILESO=C1c2sc3nc4sc5c(c4c(-c4ccccc4)c3c2-n2cccc21)-n1cccc1C5=O
InChIInChI=1S/C25H11N3O2S2/c29-20-13-8-4-10-27(13)18-16-15(12-6-2-1-3-7-12)17-19-23(21(30)14-9-5-11-28(14)19)32-25(17)26-24(16)31-22(18)20/h1-11H
InChIKeyUYUWFDOZYUUICW-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.85
Rot. Bonds1

About 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione

2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione (PubChem CID 10026725) has the molecular formula C25H11N3O2S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione.

Molecular Properties

Compound Name2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione
PubChem CID10026725
Molecular FormulaC25H11N3O2S2
Molecular Weight449.52 g/mol
Exact Mass449.03
IUPAC Name2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione
SMILESO=C1c2sc3nc4sc5c(c4c(-c4ccccc4)c3c2-n2cccc21)-n1cccc1C5=O
InChIInChI=1S/C25H11N3O2S2/c29-20-13-8-4-10-27(13)18-16-15(12-6-2-1-3-7-12)17-19-23(21(30)14-9-5-11-28(14)19)32-25(17)26-24(16)31-22(18)20/h1-11H
InChIKeyUYUWFDOZYUUICW-UHFFFAOYSA-N
XLogP5.85
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione?
The IUPAC name of 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione (CID 10026725) is 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione.
What is the SMILES notation for 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione?
The canonical SMILES for 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione is O=C1c2sc3nc4sc5c(c4c(-c4ccccc4)c3c2-n2cccc21)-n1cccc1C5=O.
What is the InChIKey of 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione?
The InChIKey is UYUWFDOZYUUICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11N3O2S2/c29-20-13-8-4-10-27(13)18-16-15(12-6-2-1-3-7-12)17-19-23(21(30)14-9-5-11-28(14)19)32-25(17)26-24(16)31-22(18)20/h1-11H.
What are the key properties of 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione?
2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione has a molecular weight of 449.52 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-12,16-dithia-5,14,23-triazaheptacyclo[13.9.0.03,13.04,11.05,9.017,24.019,23]tetracosa-1(15),2,4(11),6,8,13,17(24),19,21-nonaene-10,18-dione is sourced from PubChem (CID 10026725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).