4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C25H30Cl2N4S — CID 22163663

IUPAC4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCCCCCCCCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2N4S/c1-3-4-5-6-7-8-9-10-11-19-15-20-24(18-12-13-21(26)22(27)14-18)28-16-23-30-29-17(2)31(23)25(20)32-19/h12-15H,3-11,16H2,1-2H3
InChIKeyZYJWMCGCOVAMIV-UHFFFAOYSA-N
MW489.52 g/mol
LogP7.98
Rot. Bonds10

About 4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 22163663) has the molecular formula C25H30Cl2N4S and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID22163663
Molecular FormulaC25H30Cl2N4S
Molecular Weight489.52 g/mol
Exact Mass488.16
IUPAC Name4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCCCCCCCCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2N4S/c1-3-4-5-6-7-8-9-10-11-19-15-20-24(18-12-13-21(26)22(27)14-18)28-16-23-30-29-17(2)31(23)25(20)32-19/h12-15H,3-11,16H2,1-2H3
InChIKeyZYJWMCGCOVAMIV-UHFFFAOYSA-N
XLogP7.98
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 22163663) is 4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CCCCCCCCCCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is ZYJWMCGCOVAMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4S/c1-3-4-5-6-7-8-9-10-11-19-15-20-24(18-12-13-21(26)22(27)14-18)28-16-23-30-29-17(2)31(23)25(20)32-19/h12-15H,3-11,16H2,1-2H3.
What are the key properties of 4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 489.52 g/mol, XLogP of 7.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-7-(3,4-dichlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 22163663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).