10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene

C21H21N4PS3 — CID 5175992

IUPAC10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene
SMILESS=P1(SCc2ccccc2)N=C(SCc2ccccc2)c2c(nc3n2CCC3)N1
InChIInChI=1S/C21H21N4PS3/c27-26(29-15-17-10-5-2-6-11-17)23-20-19(25-13-7-12-18(25)22-20)21(24-26)28-14-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2,(H,23,24,27)
InChIKeyIMDXDZIFFWXYBI-UHFFFAOYSA-N
MW456.60 g/mol
LogP6.09
Rot. Bonds5

About 10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene

10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene (PubChem CID 5175992) has the molecular formula C21H21N4PS3 and a molecular weight of 456.60 g/mol. Its IUPAC name is 10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene.

Molecular Properties

Compound Name10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene
PubChem CID5175992
Molecular FormulaC21H21N4PS3
Molecular Weight456.60 g/mol
Exact Mass456.07
IUPAC Name10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene
SMILESS=P1(SCc2ccccc2)N=C(SCc2ccccc2)c2c(nc3n2CCC3)N1
InChIInChI=1S/C21H21N4PS3/c27-26(29-15-17-10-5-2-6-11-17)23-20-19(25-13-7-12-18(25)22-20)21(24-26)28-14-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2,(H,23,24,27)
InChIKeyIMDXDZIFFWXYBI-UHFFFAOYSA-N
XLogP6.09
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene?
The IUPAC name of 10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene (CID 5175992) is 10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene.
What is the SMILES notation for 10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene?
The canonical SMILES for 10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene is S=P1(SCc2ccccc2)N=C(SCc2ccccc2)c2c(nc3n2CCC3)N1.
What is the InChIKey of 10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene?
The InChIKey is IMDXDZIFFWXYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N4PS3/c27-26(29-15-17-10-5-2-6-11-17)23-20-19(25-13-7-12-18(25)22-20)21(24-26)28-14-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2,(H,23,24,27).
What are the key properties of 10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene?
10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene has a molecular weight of 456.60 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-bis(benzylsulfanyl)-10-sulfanylidene-2,7,9,11-tetraza-10λ5-phosphatricyclo[6.4.0.02,6]dodeca-1(8),6,11-triene is sourced from PubChem (CID 5175992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).