4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid

C25H17N5O2 — CID 121371773

IUPAC4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC(n2c(-c3ccncc3)nc3c4cccnc4c4ncccc4c32)=CC1
InChIInChI=1S/C25H17N5O2/c31-25(32)16-5-7-17(8-6-16)30-23-19-4-2-12-28-21(19)20-18(3-1-11-27-20)22(23)29-24(30)15-9-13-26-14-10-15/h1-5,7-14,16H,6H2,(H,31,32)
InChIKeyDHCAFGZEZBRXFV-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.70
Rot. Bonds3

About 4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid

4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 121371773) has the molecular formula C25H17N5O2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID121371773
Molecular FormulaC25H17N5O2
Molecular Weight419.44 g/mol
Exact Mass419.14
IUPAC Name4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC(n2c(-c3ccncc3)nc3c4cccnc4c4ncccc4c32)=CC1
InChIInChI=1S/C25H17N5O2/c31-25(32)16-5-7-17(8-6-16)30-23-19-4-2-12-28-21(19)20-18(3-1-11-27-20)22(23)29-24(30)15-9-13-26-14-10-15/h1-5,7-14,16H,6H2,(H,31,32)
InChIKeyDHCAFGZEZBRXFV-UHFFFAOYSA-N
XLogP4.70
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid (CID 121371773) is 4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC(n2c(-c3ccncc3)nc3c4cccnc4c4ncccc4c32)=CC1.
What is the InChIKey of 4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DHCAFGZEZBRXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O2/c31-25(32)16-5-7-17(8-6-16)30-23-19-4-2-12-28-21(19)20-18(3-1-11-27-20)22(23)29-24(30)15-9-13-26-14-10-15/h1-5,7-14,16H,6H2,(H,31,32).
What are the key properties of 4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid?
4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-4-ylimidazo[4,5-f][1,10]phenanthrolin-3-yl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 121371773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).