8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione

C21H19ClN5OPS2 — CID 139215962

IUPAC8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione
SMILESCOc1ccc(P2(=S)NC(=S)C3=C(Nc4n[nH]c(C)c4C3c3ccc(Cl)cc3)N2)cc1
InChIInChI=1S/C21H19ClN5OPS2/c1-11-16-17(12-3-5-13(22)6-4-12)18-20(23-19(16)25-24-11)26-29(31,27-21(18)30)15-9-7-14(28-2)8-10-15/h3-10,17H,1-2H3,(H4,23,24,25,26,27,30,31)
InChIKeyBAPXYLCVERMQOT-UHFFFAOYSA-N
MW487.98 g/mol
LogP4.30
Rot. Bonds3

About 8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione

8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione (PubChem CID 139215962) has the molecular formula C21H19ClN5OPS2 and a molecular weight of 487.98 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione.

Molecular Properties

Compound Name8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione
PubChem CID139215962
Molecular FormulaC21H19ClN5OPS2
Molecular Weight487.98 g/mol
Exact Mass487.05
IUPAC Name8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione
SMILESCOc1ccc(P2(=S)NC(=S)C3=C(Nc4n[nH]c(C)c4C3c3ccc(Cl)cc3)N2)cc1
InChIInChI=1S/C21H19ClN5OPS2/c1-11-16-17(12-3-5-13(22)6-4-12)18-20(23-19(16)25-24-11)26-29(31,27-21(18)30)15-9-7-14(28-2)8-10-15/h3-10,17H,1-2H3,(H4,23,24,25,26,27,30,31)
InChIKeyBAPXYLCVERMQOT-UHFFFAOYSA-N
XLogP4.30
TPSA74.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione?
The IUPAC name of 8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione (CID 139215962) is 8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione.
What is the SMILES notation for 8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione?
The canonical SMILES for 8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione is COc1ccc(P2(=S)NC(=S)C3=C(Nc4n[nH]c(C)c4C3c3ccc(Cl)cc3)N2)cc1.
What is the InChIKey of 8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione?
The InChIKey is BAPXYLCVERMQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN5OPS2/c1-11-16-17(12-3-5-13(22)6-4-12)18-20(23-19(16)25-24-11)26-29(31,27-21(18)30)15-9-7-14(28-2)8-10-15/h3-10,17H,1-2H3,(H4,23,24,25,26,27,30,31).
What are the key properties of 8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione?
8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione has a molecular weight of 487.98 g/mol, XLogP of 4.30, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-12-(4-methoxyphenyl)-6-methyl-12-sulfanylidene-2,4,5,11,13-pentaza-12λ5-phosphatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10-thione is sourced from PubChem (CID 139215962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).