methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate

C40H34N4O2S — CID 25269677

IUPACmethyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2)S/C(=N\c2ccccc2)C12N(c1ccccc1)N=C(c1ccc(C)cc1)N2c1ccccc1
InChIInChI=1S/C40H34N4O2S/c1-29-23-26-31(27-24-29)37-42-44(34-21-13-6-14-22-34)40(43(37)33-19-11-5-12-20-33)36(38(45)46-2)35(28-25-30-15-7-3-8-16-30)47-39(40)41-32-17-9-4-10-18-32/h3-24,26-27H,25,28H2,1-2H3/b41-39-
InChIKeyZULVROACQWMXSS-YTCTUYNNSA-N
MW634.81 g/mol
LogP8.92
Rot. Bonds8

About methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate

methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate (PubChem CID 25269677) has the molecular formula C40H34N4O2S and a molecular weight of 634.81 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate
PubChem CID25269677
Molecular FormulaC40H34N4O2S
Molecular Weight634.81 g/mol
Exact Mass634.24
IUPAC Namemethyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2)S/C(=N\c2ccccc2)C12N(c1ccccc1)N=C(c1ccc(C)cc1)N2c1ccccc1
InChIInChI=1S/C40H34N4O2S/c1-29-23-26-31(27-24-29)37-42-44(34-21-13-6-14-22-34)40(43(37)33-19-11-5-12-20-33)36(38(45)46-2)35(28-25-30-15-7-3-8-16-30)47-39(40)41-32-17-9-4-10-18-32/h3-24,26-27H,25,28H2,1-2H3/b41-39-
InChIKeyZULVROACQWMXSS-YTCTUYNNSA-N
XLogP8.92
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The IUPAC name of methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate (CID 25269677) is methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate.
What is the SMILES notation for methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The canonical SMILES for methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate is COC(=O)C1=C(CCc2ccccc2)S/C(=N\c2ccccc2)C12N(c1ccccc1)N=C(c1ccc(C)cc1)N2c1ccccc1.
What is the InChIKey of methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The InChIKey is ZULVROACQWMXSS-YTCTUYNNSA-N. The full InChI is InChI=1S/C40H34N4O2S/c1-29-23-26-31(27-24-29)37-42-44(34-21-13-6-14-22-34)40(43(37)33-19-11-5-12-20-33)36(38(45)46-2)35(28-25-30-15-7-3-8-16-30)47-39(40)41-32-17-9-4-10-18-32/h3-24,26-27H,25,28H2,1-2H3/b41-39-.
What are the key properties of methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate?
methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate has a molecular weight of 634.81 g/mol, XLogP of 8.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)-1,4-diphenyl-8-(2-phenylethyl)-6-phenylimino-7-thia-1,2,4-triazaspiro[4.4]nona-2,8-diene-9-carboxylate is sourced from PubChem (CID 25269677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).