tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium)

C68H60Cl8N12O8 — CID 139203439

IUPACtetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium)
SMILESC1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/4C15H10Cl2N2O2.2C4H10N2/c4*16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;2*1-2-6-4-3-5-1/h4*1-7H,8H2,(H,20,21);2*5-6H,1-4H2
InChIKeyKTQHXXMGKJMNEL-UHFFFAOYSA-N
MW1456.93 g/mol
LogP5.27
Rot. Bonds12

About tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium)

tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium) (PubChem CID 139203439) has the molecular formula C68H60Cl8N12O8 and a molecular weight of 1456.93 g/mol. Its IUPAC name is tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium).

Molecular Properties

Compound Nametetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium)
PubChem CID139203439
Molecular FormulaC68H60Cl8N12O8
Molecular Weight1456.93 g/mol
Exact Mass1452.22
IUPAC Nametetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium)
SMILESC1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/4C15H10Cl2N2O2.2C4H10N2/c4*16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;2*1-2-6-4-3-5-1/h4*1-7H,8H2,(H,20,21);2*5-6H,1-4H2
InChIKeyKTQHXXMGKJMNEL-UHFFFAOYSA-N
XLogP5.27
TPSA298.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.93
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Related Compounds

bis(1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile);[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone;ethyl 1-[(2,4-dichlorophenyl)methyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate
CID 158785219
1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-piperidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-(piperidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile;[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone;ethyl 1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-piperidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carboxylate
CID 162114336
Tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid);bis(4-pyridin-4-ylpyridine)
CID 139203443
[3-[1-[(2,4-Dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2-(hexadecanoylamino)-2-methylpropyl] 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 134227679
CID 158480569
CID 158480569
1-[1-(2,4-Dichlorophenyl)ethyl]indazole-3-carboxylic acid;1-[1-(2,4-dichlorophenyl)-3-methylbutyl]indazole-3-carboxylic acid
CID 161191193
CID 168320572
CID 168320572

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium)?
The IUPAC name of tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium) (CID 139203439) is tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium).
What is the SMILES notation for tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium)?
The canonical SMILES for tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium) is C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C([O-])c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium)?
The InChIKey is KTQHXXMGKJMNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H10Cl2N2O2.2C4H10N2/c4*16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21;2*1-2-6-4-3-5-1/h4*1-7H,8H2,(H,20,21);2*5-6H,1-4H2.
What are the key properties of tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium)?
tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium) has a molecular weight of 1456.93 g/mol, XLogP of 5.27, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate);bis(piperazine-1,4-diium) is sourced from PubChem (CID 139203439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).