1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione

C24H20N2O2 — CID 174642793

IUPAC1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione
SMILESNC1(N)C=CC(C(=O)C(=O)c2ccccc2)=C(c2cccc3ccccc23)C1
InChIInChI=1S/C24H20N2O2/c25-24(26)14-13-20(23(28)22(27)17-8-2-1-3-9-17)21(15-24)19-12-6-10-16-7-4-5-11-18(16)19/h1-14H,15,25-26H2
InChIKeyXESSXLSPDPPAFK-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.62
Rot. Bonds4

About 1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione

1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione (PubChem CID 174642793) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione
PubChem CID174642793
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione
SMILESNC1(N)C=CC(C(=O)C(=O)c2ccccc2)=C(c2cccc3ccccc23)C1
InChIInChI=1S/C24H20N2O2/c25-24(26)14-13-20(23(28)22(27)17-8-2-1-3-9-17)21(15-24)19-12-6-10-16-7-4-5-11-18(16)19/h1-14H,15,25-26H2
InChIKeyXESSXLSPDPPAFK-UHFFFAOYSA-N
XLogP3.62
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione?
The IUPAC name of 1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione (CID 174642793) is 1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione?
The canonical SMILES for 1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione is NC1(N)C=CC(C(=O)C(=O)c2ccccc2)=C(c2cccc3ccccc23)C1.
What is the InChIKey of 1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione?
The InChIKey is XESSXLSPDPPAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2/c25-24(26)14-13-20(23(28)22(27)17-8-2-1-3-9-17)21(15-24)19-12-6-10-16-7-4-5-11-18(16)19/h1-14H,15,25-26H2.
What are the key properties of 1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione?
1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione has a molecular weight of 368.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diamino-2-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione is sourced from PubChem (CID 174642793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).