4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid

C28H28N2O2 — CID 10477453

IUPAC4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)nc(-c1ccc(C(=O)O)cc1)n3-c1ccccc1
InChIInChI=1S/C28H28N2O2/c1-27(2)14-15-28(3,4)22-17-24-23(16-21(22)27)29-25(30(24)20-8-6-5-7-9-20)18-10-12-19(13-11-18)26(31)32/h5-13,16-17H,14-15H2,1-4H3,(H,31,32)
InChIKeyRFIZTWFLWRJODC-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.74
Rot. Bonds3

About 4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid

4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid (PubChem CID 10477453) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid
PubChem CID10477453
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)nc(-c1ccc(C(=O)O)cc1)n3-c1ccccc1
InChIInChI=1S/C28H28N2O2/c1-27(2)14-15-28(3,4)22-17-24-23(16-21(22)27)29-25(30(24)20-8-6-5-7-9-20)18-10-12-19(13-11-18)26(31)32/h5-13,16-17H,14-15H2,1-4H3,(H,31,32)
InChIKeyRFIZTWFLWRJODC-UHFFFAOYSA-N
XLogP6.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid?
The IUPAC name of 4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid (CID 10477453) is 4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid?
The canonical SMILES for 4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)nc(-c1ccc(C(=O)O)cc1)n3-c1ccccc1.
What is the InChIKey of 4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid?
The InChIKey is RFIZTWFLWRJODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-27(2)14-15-28(3,4)22-17-24-23(16-21(22)27)29-25(30(24)20-8-6-5-7-9-20)18-10-12-19(13-11-18)26(31)32/h5-13,16-17H,14-15H2,1-4H3,(H,31,32).
What are the key properties of 4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid?
4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid has a molecular weight of 424.54 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydrobenzo[f]benzimidazol-2-yl)benzoic acid is sourced from PubChem (CID 10477453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).