1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione

C30H28N4O2 — CID 70554930

IUPAC1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione
SMILESCN(C)N(c1ccccc1)c1cccc2c1C(=O)c1cccc(N(c3ccccc3)N(C)C)c1C2=O
InChIInChI=1S/C30H28N4O2/c1-31(2)33(21-13-7-5-8-14-21)25-19-11-17-23-27(25)29(35)24-18-12-20-26(28(24)30(23)36)34(32(3)4)22-15-9-6-10-16-22/h5-20H,1-4H3
InChIKeyBQFIVXKPYBMWCO-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.69
Rot. Bonds6

About 1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione

1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione (PubChem CID 70554930) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione
PubChem CID70554930
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione
SMILESCN(C)N(c1ccccc1)c1cccc2c1C(=O)c1cccc(N(c3ccccc3)N(C)C)c1C2=O
InChIInChI=1S/C30H28N4O2/c1-31(2)33(21-13-7-5-8-14-21)25-19-11-17-23-27(25)29(35)24-18-12-20-26(28(24)30(23)36)34(32(3)4)22-15-9-6-10-16-22/h5-20H,1-4H3
InChIKeyBQFIVXKPYBMWCO-UHFFFAOYSA-N
XLogP5.69
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione?
The IUPAC name of 1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione (CID 70554930) is 1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione?
The canonical SMILES for 1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione is CN(C)N(c1ccccc1)c1cccc2c1C(=O)c1cccc(N(c3ccccc3)N(C)C)c1C2=O.
What is the InChIKey of 1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione?
The InChIKey is BQFIVXKPYBMWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-31(2)33(21-13-7-5-8-14-21)25-19-11-17-23-27(25)29(35)24-18-12-20-26(28(24)30(23)36)34(32(3)4)22-15-9-6-10-16-22/h5-20H,1-4H3.
What are the key properties of 1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione?
1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione has a molecular weight of 476.58 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[N-(dimethylamino)anilino]anthracene-9,10-dione is sourced from PubChem (CID 70554930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).