1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide

C54H52N2O6 — CID 102145100

IUPAC1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide
SMILESCc1cc(C(c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(C(c5cc(C)c(O)c(C)c5)c5cc(C)c(O)c(C)c5)cc4)c3)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C54H52N2O6/c1-29-20-41(21-30(2)49(29)57)47(42-22-31(3)50(58)32(4)23-42)37-12-16-45(17-13-37)55-53(61)39-10-9-11-40(28-39)54(62)56-46-18-14-38(15-19-46)48(43-24-33(5)51(59)34(6)25-43)44-26-35(7)52(60)36(8)27-44/h9-28,47-48,57-60H,1-8H3,(H,55,61)(H,56,62)
InChIKeyAKUIYSWJHJUWLB-UHFFFAOYSA-N
MW825.02 g/mol
LogP11.84
Rot. Bonds10

About 1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 102145100) has the molecular formula C54H52N2O6 and a molecular weight of 825.02 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID102145100
Molecular FormulaC54H52N2O6
Molecular Weight825.02 g/mol
Exact Mass824.38
IUPAC Name1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide
SMILESCc1cc(C(c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(C(c5cc(C)c(O)c(C)c5)c5cc(C)c(O)c(C)c5)cc4)c3)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C54H52N2O6/c1-29-20-41(21-30(2)49(29)57)47(42-22-31(3)50(58)32(4)23-42)37-12-16-45(17-13-37)55-53(61)39-10-9-11-40(28-39)54(62)56-46-18-14-38(15-19-46)48(43-24-33(5)51(59)34(6)25-43)44-26-35(7)52(60)36(8)27-44/h9-28,47-48,57-60H,1-8H3,(H,55,61)(H,56,62)
InChIKeyAKUIYSWJHJUWLB-UHFFFAOYSA-N
XLogP11.84
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 511.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylbenzamide
CID 93040828
3-hydroxy-N-(4-methylphenyl)benzamide
CID 10900357
3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
3-N-(3-fluorophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 109056998
3-iodo-N-(4-propan-2-ylphenyl)benzamide
CID 1154174
N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082
3-N-tert-butyl-1-N-(3,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109055998
3-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 837703
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109057385
1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109051156

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide (CID 102145100) is 1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide is Cc1cc(C(c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(C(c5cc(C)c(O)c(C)c5)c5cc(C)c(O)c(C)c5)cc4)c3)cc2)c2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is AKUIYSWJHJUWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2O6/c1-29-20-41(21-30(2)49(29)57)47(42-22-31(3)50(58)32(4)23-42)37-12-16-45(17-13-37)55-53(61)39-10-9-11-40(28-39)54(62)56-46-18-14-38(15-19-46)48(43-24-33(5)51(59)34(6)25-43)44-26-35(7)52(60)36(8)27-44/h9-28,47-48,57-60H,1-8H3,(H,55,61)(H,56,62).
What are the key properties of 1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 825.02 g/mol, XLogP of 11.84, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 102145100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).