methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate

C40H34N4O3S — CID 25269679

IUPACmethyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2)N(c2ccccc2)C(=S)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccc(OC)cc1
InChIInChI=1S/C40H34N4O3S/c1-46-34-26-24-32(25-27-34)43-37(30-17-9-4-10-18-30)41-44(33-21-13-6-14-22-33)40(43)36(38(45)47-2)35(28-23-29-15-7-3-8-16-29)42(39(40)48)31-19-11-5-12-20-31/h3-22,24-27H,23,28H2,1-2H3
InChIKeyHDHRTWWAMGNSRC-UHFFFAOYSA-N
MW650.80 g/mol
LogP7.99
Rot. Bonds9

About methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate

methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate (PubChem CID 25269679) has the molecular formula C40H34N4O3S and a molecular weight of 650.80 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
PubChem CID25269679
Molecular FormulaC40H34N4O3S
Molecular Weight650.80 g/mol
Exact Mass650.24
IUPAC Namemethyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2)N(c2ccccc2)C(=S)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccc(OC)cc1
InChIInChI=1S/C40H34N4O3S/c1-46-34-26-24-32(25-27-34)43-37(30-17-9-4-10-18-30)41-44(33-21-13-6-14-22-33)40(43)36(38(45)47-2)35(28-23-29-15-7-3-8-16-29)42(39(40)48)31-19-11-5-12-20-31/h3-22,24-27H,23,28H2,1-2H3
InChIKeyHDHRTWWAMGNSRC-UHFFFAOYSA-N
XLogP7.99
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate (CID 25269679) is methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate is COC(=O)C1=C(CCc2ccccc2)N(c2ccccc2)C(=S)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccc(OC)cc1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The InChIKey is HDHRTWWAMGNSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O3S/c1-46-34-26-24-32(25-27-34)43-37(30-17-9-4-10-18-30)41-44(33-21-13-6-14-22-33)40(43)36(38(45)47-2)35(28-23-29-15-7-3-8-16-29)42(39(40)48)31-19-11-5-12-20-31/h3-22,24-27H,23,28H2,1-2H3.
What are the key properties of methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate has a molecular weight of 650.80 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-1,3,7-triphenyl-8-(2-phenylethyl)-6-sulfanylidene-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate is sourced from PubChem (CID 25269679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).