10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

C27H20N6S — CID 52944724

IUPAC10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESCc1nc2c(SCc3ccccc3)nnc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIInChI=1S/C27H20N6S/c1-18-29-26-24(23-16-22(32-33(18)23)20-10-6-3-7-11-20)25(21-12-14-28-15-13-21)30-31-27(26)34-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3
InChIKeyRATVYJNEMKIGOI-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.00
Rot. Bonds5

About 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (PubChem CID 52944724) has the molecular formula C27H20N6S and a molecular weight of 460.57 g/mol. Its IUPAC name is 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.

Molecular Properties

Compound Name10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
PubChem CID52944724
Molecular FormulaC27H20N6S
Molecular Weight460.57 g/mol
Exact Mass460.15
IUPAC Name10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESCc1nc2c(SCc3ccccc3)nnc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIInChI=1S/C27H20N6S/c1-18-29-26-24(23-16-22(32-33(18)23)20-10-6-3-7-11-20)25(21-12-14-28-15-13-21)30-31-27(26)34-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3
InChIKeyRATVYJNEMKIGOI-UHFFFAOYSA-N
XLogP6.00
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The IUPAC name of 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (CID 52944724) is 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.
What is the SMILES notation for 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The canonical SMILES for 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is Cc1nc2c(SCc3ccccc3)nnc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12.
What is the InChIKey of 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The InChIKey is RATVYJNEMKIGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6S/c1-18-29-26-24(23-16-22(32-33(18)23)20-10-6-3-7-11-20)25(21-12-14-28-15-13-21)30-31-27(26)34-17-19-8-4-2-5-9-19/h2-16H,17H2,1H3.
What are the key properties of 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene has a molecular weight of 460.57 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzylsulfanyl-7-methyl-4-phenyl-13-pyridin-4-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is sourced from PubChem (CID 52944724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).