acridine-1-carbonyl acridine-1-carboxylate

C28H16N2O3 — CID 54394686

IUPACacridine-1-carbonyl acridine-1-carboxylate
SMILESO=C(OC(=O)c1cccc2nc3ccccc3cc12)c1cccc2nc3ccccc3cc12
InChIInChI=1S/C28H16N2O3/c31-27(19-9-5-13-25-21(19)15-17-7-1-3-11-23(17)29-25)33-28(32)20-10-6-14-26-22(20)16-18-8-2-4-12-24(18)30-26/h1-16H
InChIKeyVJCMIVWIHWHQQT-UHFFFAOYSA-N
MW428.45 g/mol
LogP6.09
Rot. Bonds2

About acridine-1-carbonyl acridine-1-carboxylate

acridine-1-carbonyl acridine-1-carboxylate (PubChem CID 54394686) has the molecular formula C28H16N2O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is acridine-1-carbonyl acridine-1-carboxylate.

Molecular Properties

Compound Nameacridine-1-carbonyl acridine-1-carboxylate
PubChem CID54394686
Molecular FormulaC28H16N2O3
Molecular Weight428.45 g/mol
Exact Mass428.12
IUPAC Nameacridine-1-carbonyl acridine-1-carboxylate
SMILESO=C(OC(=O)c1cccc2nc3ccccc3cc12)c1cccc2nc3ccccc3cc12
InChIInChI=1S/C28H16N2O3/c31-27(19-9-5-13-25-21(19)15-17-7-1-3-11-23(17)29-25)33-28(32)20-10-6-14-26-22(20)16-18-8-2-4-12-24(18)30-26/h1-16H
InChIKeyVJCMIVWIHWHQQT-UHFFFAOYSA-N
XLogP6.09
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl acridine-1-carboxylate
CID 54560619
1-acridin-1-ylbutan-1-one
CID 174652191
acridine-1-carbothioamide
CID 154008733
acridin-1-yl trifluoromethanesulfonate
CID 56994596
[(E)-2-(naphthalene-1-carbonyloxy)-1,2-diphenylethenyl] naphthalene-1-carboxylate
CID 134263043
acridine-4-carboxamide
CID 3025721
acridine-1-sulfinic acid
CID 91240554
acridine-1,2-dicarboxamide
CID 154155519
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
acridine
CID 21226281
(3-methylbenzoyl) naphthalene-1-carboxylate
CID 87635030
1-acridin-1-ylsulfanylacridine
CID 141380741

Frequently Asked Questions

What is the IUPAC name of acridine-1-carbonyl acridine-1-carboxylate?
The IUPAC name of acridine-1-carbonyl acridine-1-carboxylate (CID 54394686) is acridine-1-carbonyl acridine-1-carboxylate.
What is the SMILES notation for acridine-1-carbonyl acridine-1-carboxylate?
The canonical SMILES for acridine-1-carbonyl acridine-1-carboxylate is O=C(OC(=O)c1cccc2nc3ccccc3cc12)c1cccc2nc3ccccc3cc12.
What is the InChIKey of acridine-1-carbonyl acridine-1-carboxylate?
The InChIKey is VJCMIVWIHWHQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O3/c31-27(19-9-5-13-25-21(19)15-17-7-1-3-11-23(17)29-25)33-28(32)20-10-6-14-26-22(20)16-18-8-2-4-12-24(18)30-26/h1-16H.
What are the key properties of acridine-1-carbonyl acridine-1-carboxylate?
acridine-1-carbonyl acridine-1-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acridine-1-carbonyl acridine-1-carboxylate is sourced from PubChem (CID 54394686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).