tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)

C76H96N8O12 — CID 139145268

IUPACtetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)
SMILESCC(C)Cc1ccc([C@H](C)C(=O)O)cc1.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1
InChIInChI=1S/4C13H18O2.4C6H6N2O/c4*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;4*7-6(9)5-2-1-3-8-4-5/h4*4-7,9-10H,8H2,1-3H3,(H,14,15);4*1-4H,(H2,7,9)/t4*10-;;;;/m0000..../s1
InChIKeyLSTSWVHFKOWWOV-SVWMVHQSSA-N
MW1313.65 g/mol
LogP13.01
Rot. Bonds20

About tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)

tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide) (PubChem CID 139145268) has the molecular formula C76H96N8O12 and a molecular weight of 1313.65 g/mol. Its IUPAC name is tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide).

Molecular Properties

Compound Nametetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)
PubChem CID139145268
Molecular FormulaC76H96N8O12
Molecular Weight1313.65 g/mol
Exact Mass1312.71
IUPAC Nametetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)
SMILESCC(C)Cc1ccc([C@H](C)C(=O)O)cc1.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1
InChIInChI=1S/4C13H18O2.4C6H6N2O/c4*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;4*7-6(9)5-2-1-3-8-4-5/h4*4-7,9-10H,8H2,1-3H3,(H,14,15);4*1-4H,(H2,7,9)/t4*10-;;;;/m0000..../s1
InChIKeyLSTSWVHFKOWWOV-SVWMVHQSSA-N
XLogP13.01
TPSA373.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001313.65
LogP ≤ 513.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
Benzene-1,3-dicarboxylic acid-4-methylpyridine (1/2)
CID 139059701
Nicotinamide-succinic acid (2/1)
CID 139060967
((R)-2-phenylpropionic acid).(iso-nicotinamide)
CID 139063886
((R)-2-phenylbutyric acid).(iso-nicotinamide)
CID 139063888
((S)-2-phenylbutyric acid).(iso-nicotinamide)
CID 139063889
dizinc;bis(N,N-diethylpyridine-3-carboxamide);tetrabenzoate
CID 139065170
Di-mu-benzoato-bis[benzoatodipyridinemanganese(II)]
CID 139070751
Tetrakis(mu-4-methylbenzoato-kappa^2^O:O')bis[(N,N-diethylnicotinamide-kappaN^1^)zinc(II)]
CID 139078708
Bis(4-ethylbenzoato-kappaO)bis(nicotinamide-kappaN^1^)zinc(II)
CID 139080764
Diaquabis(N,N'-diethylnicotinamide-kappaN^1^)bis(4-ethylbenzoato-kappaO)copper(II)
CID 139081299
Aquabis(4-fluorobenzoato-kappaO)bis(nicotinamide-kappaN^1^)copper(II) nicotinamide hemisolvate trihydrate
CID 139082721

Frequently Asked Questions

What is the IUPAC name of tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)?
The IUPAC name of tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide) (CID 139145268) is tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide).
What is the SMILES notation for tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)?
The canonical SMILES for tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide) is CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.CC(C)Cc1ccc([C@H](C)C(=O)O)cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.
What is the InChIKey of tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)?
The InChIKey is LSTSWVHFKOWWOV-SVWMVHQSSA-N. The full InChI is InChI=1S/4C13H18O2.4C6H6N2O/c4*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;4*7-6(9)5-2-1-3-8-4-5/h4*4-7,9-10H,8H2,1-3H3,(H,14,15);4*1-4H,(H2,7,9)/t4*10-;;;;/m0000..../s1.
What are the key properties of tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide)?
tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide) has a molecular weight of 1313.65 g/mol, XLogP of 13.01, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid);tetrakis(pyridine-3-carboxamide) is sourced from PubChem (CID 139145268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).