4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C17H14Cl2N5S+ — CID 7641894

IUPAC4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESC[NH+]1CCc2c(sc3ncn4nc(-c5ccc(Cl)cc5Cl)nc4c23)C1
InChIInChI=1S/C17H13Cl2N5S/c1-23-5-4-11-13(7-23)25-17-14(11)16-21-15(22-24(16)8-20-17)10-3-2-9(18)6-12(10)19/h2-3,6,8H,4-5,7H2,1H3/p+1
InChIKeyHHTFLSPRFXZGTH-UHFFFAOYSA-O
MW391.31 g/mol
LogP2.88
Rot. Bonds1

About 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 7641894) has the molecular formula C17H14Cl2N5S+ and a molecular weight of 391.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID7641894
Molecular FormulaC17H14Cl2N5S+
Molecular Weight391.31 g/mol
Exact Mass390.03
IUPAC Name4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESC[NH+]1CCc2c(sc3ncn4nc(-c5ccc(Cl)cc5Cl)nc4c23)C1
InChIInChI=1S/C17H13Cl2N5S/c1-23-5-4-11-13(7-23)25-17-14(11)16-21-15(22-24(16)8-20-17)10-3-2-9(18)6-12(10)19/h2-3,6,8H,4-5,7H2,1H3/p+1
InChIKeyHHTFLSPRFXZGTH-UHFFFAOYSA-O
XLogP2.88
TPSA47.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 7641894) is 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is C[NH+]1CCc2c(sc3ncn4nc(-c5ccc(Cl)cc5Cl)nc4c23)C1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is HHTFLSPRFXZGTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13Cl2N5S/c1-23-5-4-11-13(7-23)25-17-14(11)16-21-15(22-24(16)8-20-17)10-3-2-9(18)6-12(10)19/h2-3,6,8H,4-5,7H2,1H3/p+1.
What are the key properties of 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 391.31 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 7641894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).