bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid

C58H54N6O10 — CID 139196559

IUPACbis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid
SMILESCN(C)C=O.CN(C)C=O.O=C(O)c1ccc([C@H]2[C@H](c3ccc(C(=O)O)cc3)[C@@H](c3ccc(C(=O)O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C32H24O8.2C10H8N2.2C3H7NO/c33-29(34)21-9-1-17(2-10-21)25-26(18-3-11-22(12-4-18)30(35)36)28(20-7-15-24(16-8-20)32(39)40)27(25)19-5-13-23(14-6-19)31(37)38;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-4(2)3-5/h1-16,25-28H,(H,33,34)(H,35,36)(H,37,38)(H,39,40);2*1-8H;2*3H,1-2H3/t25-,26-,27-,28+;;;;
InChIKeyIGKAPNOTORAXIF-ACFDSUDFSA-N
MW995.10 g/mol
LogP9.62
Rot. Bonds12

About bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid

bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid (PubChem CID 139196559) has the molecular formula C58H54N6O10 and a molecular weight of 995.10 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid.

Molecular Properties

Compound Namebis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid
PubChem CID139196559
Molecular FormulaC58H54N6O10
Molecular Weight995.10 g/mol
Exact Mass994.39
IUPAC Namebis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid
SMILESCN(C)C=O.CN(C)C=O.O=C(O)c1ccc([C@H]2[C@H](c3ccc(C(=O)O)cc3)[C@@H](c3ccc(C(=O)O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C32H24O8.2C10H8N2.2C3H7NO/c33-29(34)21-9-1-17(2-10-21)25-26(18-3-11-22(12-4-18)30(35)36)28(20-7-15-24(16-8-20)32(39)40)27(25)19-5-13-23(14-6-19)31(37)38;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-4(2)3-5/h1-16,25-28H,(H,33,34)(H,35,36)(H,37,38)(H,39,40);2*1-8H;2*3H,1-2H3/t25-,26-,27-,28+;;;;
InChIKeyIGKAPNOTORAXIF-ACFDSUDFSA-N
XLogP9.62
TPSA241.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.10
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid?
The IUPAC name of bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid (CID 139196559) is bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid.
What is the SMILES notation for bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid?
The canonical SMILES for bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid is CN(C)C=O.CN(C)C=O.O=C(O)c1ccc([C@H]2[C@H](c3ccc(C(=O)O)cc3)[C@@H](c3ccc(C(=O)O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid?
The InChIKey is IGKAPNOTORAXIF-ACFDSUDFSA-N. The full InChI is InChI=1S/C32H24O8.2C10H8N2.2C3H7NO/c33-29(34)21-9-1-17(2-10-21)25-26(18-3-11-22(12-4-18)30(35)36)28(20-7-15-24(16-8-20)32(39)40)27(25)19-5-13-23(14-6-19)31(37)38;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-4(2)3-5/h1-16,25-28H,(H,33,34)(H,35,36)(H,37,38)(H,39,40);2*1-8H;2*3H,1-2H3/t25-,26-,27-,28+;;;;.
What are the key properties of bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid?
bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid has a molecular weight of 995.10 g/mol, XLogP of 9.62, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);bis(4-pyridin-4-ylpyridine);4-[2,3,4-tris(4-carboxyphenyl)cyclobutyl]benzoic acid is sourced from PubChem (CID 139196559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).