(13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

C31H29N3OS — CID 73333593

IUPAC(13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(C)cc4)C(c4ccc(C)cc4)N23)cc1
InChIInChI=1S/C31H29N3OS/c1-20-4-8-22(9-5-20)16-25-17-32-18-27-29(25)33-31-34(30(27)24-10-6-21(2)7-11-24)28(19-36-31)23-12-14-26(35-3)15-13-23/h4-16,19,30,32H,17-18H2,1-3H3/b25-16+
InChIKeyCTVNTPIFRHFOFR-PCLIKHOPSA-N
MW491.66 g/mol
LogP6.71
Rot. Bonds4

About (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

(13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333593) has the molecular formula C31H29N3OS and a molecular weight of 491.66 g/mol. Its IUPAC name is (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333593
Molecular FormulaC31H29N3OS
Molecular Weight491.66 g/mol
Exact Mass491.20
IUPAC Name(13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCOc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(C)cc4)C(c4ccc(C)cc4)N23)cc1
InChIInChI=1S/C31H29N3OS/c1-20-4-8-22(9-5-20)16-25-17-32-18-27-29(25)33-31-34(30(27)24-10-6-21(2)7-11-24)28(19-36-31)23-12-14-26(35-3)15-13-23/h4-16,19,30,32H,17-18H2,1-3H3/b25-16+
InChIKeyCTVNTPIFRHFOFR-PCLIKHOPSA-N
XLogP6.71
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333593) is (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is COc1ccc(C2=CSC3=NC4=C(CNC/C4=C\c4ccc(C)cc4)C(c4ccc(C)cc4)N23)cc1.
What is the InChIKey of (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is CTVNTPIFRHFOFR-PCLIKHOPSA-N. The full InChI is InChI=1S/C31H29N3OS/c1-20-4-8-22(9-5-20)16-25-17-32-18-27-29(25)33-31-34(30(27)24-10-6-21(2)7-11-24)28(19-36-31)23-12-14-26(35-3)15-13-23/h4-16,19,30,32H,17-18H2,1-3H3/b25-16+.
What are the key properties of (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 491.66 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-6-(4-methoxyphenyl)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).