8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one

C34H27NO4S2 — CID 102237256

IUPAC8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one
SMILESCN1C(=O)C23CC(c4ccccc4)(c4cccs4)OOC2(OC(c2ccccc2)(c2cccs2)C3)c2ccccc21
InChIInChI=1S/C34H27NO4S2/c1-35-27-17-9-8-16-26(27)34-31(30(35)36,22-32(37-34,28-18-10-20-40-28)24-12-4-2-5-13-24)23-33(38-39-34,29-19-11-21-41-29)25-14-6-3-7-15-25/h2-21H,22-23H2,1H3
InChIKeyZCPLKNYCBGTQLT-UHFFFAOYSA-N
MW577.73 g/mol
LogP7.59
Rot. Bonds4

About 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one

8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one (PubChem CID 102237256) has the molecular formula C34H27NO4S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one
PubChem CID102237256
Molecular FormulaC34H27NO4S2
Molecular Weight577.73 g/mol
Exact Mass577.14
IUPAC Name8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one
SMILESCN1C(=O)C23CC(c4ccccc4)(c4cccs4)OOC2(OC(c2ccccc2)(c2cccs2)C3)c2ccccc21
InChIInChI=1S/C34H27NO4S2/c1-35-27-17-9-8-16-26(27)34-31(30(35)36,22-32(37-34,28-18-10-20-40-28)24-12-4-2-5-13-24)23-33(38-39-34,29-19-11-21-41-29)25-14-6-3-7-15-25/h2-21H,22-23H2,1H3
InChIKeyZCPLKNYCBGTQLT-UHFFFAOYSA-N
XLogP7.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one?
The IUPAC name of 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one (CID 102237256) is 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one.
What is the SMILES notation for 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one?
The canonical SMILES for 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one is CN1C(=O)C23CC(c4ccccc4)(c4cccs4)OOC2(OC(c2ccccc2)(c2cccs2)C3)c2ccccc21.
What is the InChIKey of 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one?
The InChIKey is ZCPLKNYCBGTQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO4S2/c1-35-27-17-9-8-16-26(27)34-31(30(35)36,22-32(37-34,28-18-10-20-40-28)24-12-4-2-5-13-24)23-33(38-39-34,29-19-11-21-41-29)25-14-6-3-7-15-25/h2-21H,22-23H2,1H3.
What are the key properties of 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one?
8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one has a molecular weight of 577.73 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12,16-diphenyl-12,16-dithiophen-2-yl-13,14,15-trioxa-8-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-trien-9-one is sourced from PubChem (CID 102237256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).