4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid

C21H10Cl2N4O6 — CID 163985232

IUPAC4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
SMILESO=C(O)c1cc2c3nc(-c4ccc(Cl)cc4Cl)nc3c3[nH]c(C(=O)O)cc(C(=O)O)c3c2[nH]1
InChIInChI=1S/C21H10Cl2N4O6/c22-6-1-2-7(10(23)3-6)18-26-15-9-5-12(21(32)33)24-14(9)13-8(19(28)29)4-11(20(30)31)25-16(13)17(15)27-18/h1-5,24-25H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyGKSOTHXYDHCWGB-UHFFFAOYSA-N
MW485.24 g/mol
LogP4.66
Rot. Bonds4

About 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid

4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid (PubChem CID 163985232) has the molecular formula C21H10Cl2N4O6 and a molecular weight of 485.24 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
PubChem CID163985232
Molecular FormulaC21H10Cl2N4O6
Molecular Weight485.24 g/mol
Exact Mass484.00
IUPAC Name4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
SMILESO=C(O)c1cc2c3nc(-c4ccc(Cl)cc4Cl)nc3c3[nH]c(C(=O)O)cc(C(=O)O)c3c2[nH]1
InChIInChI=1S/C21H10Cl2N4O6/c22-6-1-2-7(10(23)3-6)18-26-15-9-5-12(21(32)33)24-14(9)13-8(19(28)29)4-11(20(30)31)25-16(13)17(15)27-18/h1-5,24-25H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyGKSOTHXYDHCWGB-UHFFFAOYSA-N
XLogP4.66
TPSA169.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.24
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid with MolForge

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Related Compounds

3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
CID 135444601
5-chloro-2-(2,4-dichlorophenyl)benzoic acid
CID 114026411
3-(2,4-dichlorophenyl)-1,2,4-thiadiazole-5-carboxylic acid
CID 22229255
1H-benzo[g]indole-2,7,9-tricarboxylic acid
CID 67524541
4,5-bis(oxomethylidene)-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
CID 176540630
5-chloro-2-(2,4-dichlorophenyl)pyridine-4-carboxylic acid
CID 133088231
2-(2,4-dichlorophenyl)-6,8-difluoroquinoline-4-carboxylic acid
CID 3286939
4-(2,4-dichlorophenyl)-8-methylquinoline-6-carboxylic acid
CID 67961064
1H-indole-2,4,6-tricarboxylic acid
CID 24729635
3-chloro-5-(2,4-dichlorophenyl)benzoic acid
CID 53227684
4-(4-chloroanilino)-1H-pyrrolo[3,2-c]quinoline-2,7-dicarboxylic acid
CID 171406102
2,6-diamino-5-(2,4-dichlorophenyl)pyrimidine-4-carboxylic acid
CID 19705121

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid?
The IUPAC name of 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid (CID 163985232) is 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid?
The canonical SMILES for 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid is O=C(O)c1cc2c3nc(-c4ccc(Cl)cc4Cl)nc3c3[nH]c(C(=O)O)cc(C(=O)O)c3c2[nH]1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid?
The InChIKey is GKSOTHXYDHCWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2N4O6/c22-6-1-2-7(10(23)3-6)18-26-15-9-5-12(21(32)33)24-14(9)13-8(19(28)29)4-11(20(30)31)25-16(13)17(15)27-18/h1-5,24-25H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid?
4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid has a molecular weight of 485.24 g/mol, XLogP of 4.66, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid is sourced from PubChem (CID 163985232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).