1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione

C38H28N4O4 — CID 70619640

IUPAC1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(N(Nc3ccccc3)c3ccccc3)ccc(N(Nc3ccccc3)c3ccccc3)c21
InChIInChI=1S/C38H28N4O4/c43-31-23-24-32(44)36-35(31)37(45)33-29(41(27-17-9-3-10-18-27)39-25-13-5-1-6-14-25)21-22-30(34(33)38(36)46)42(28-19-11-4-12-20-28)40-26-15-7-2-8-16-26/h1-24,39-40,43-44H
InChIKeyUVQDNMZEJGVXGH-UHFFFAOYSA-N
MW604.67 g/mol
LogP8.20
Rot. Bonds8

About 1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione

1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione (PubChem CID 70619640) has the molecular formula C38H28N4O4 and a molecular weight of 604.67 g/mol. Its IUPAC name is 1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione
PubChem CID70619640
Molecular FormulaC38H28N4O4
Molecular Weight604.67 g/mol
Exact Mass604.21
IUPAC Name1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(N(Nc3ccccc3)c3ccccc3)ccc(N(Nc3ccccc3)c3ccccc3)c21
InChIInChI=1S/C38H28N4O4/c43-31-23-24-32(44)36-35(31)37(45)33-29(41(27-17-9-3-10-18-27)39-25-13-5-1-6-14-25)21-22-30(34(33)38(36)46)42(28-19-11-4-12-20-28)40-26-15-7-2-8-16-26/h1-24,39-40,43-44H
InChIKeyUVQDNMZEJGVXGH-UHFFFAOYSA-N
XLogP8.20
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione (CID 70619640) is 1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione is O=C1c2c(O)ccc(O)c2C(=O)c2c(N(Nc3ccccc3)c3ccccc3)ccc(N(Nc3ccccc3)c3ccccc3)c21.
What is the InChIKey of 1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione?
The InChIKey is UVQDNMZEJGVXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4O4/c43-31-23-24-32(44)36-35(31)37(45)33-29(41(27-17-9-3-10-18-27)39-25-13-5-1-6-14-25)21-22-30(34(33)38(36)46)42(28-19-11-4-12-20-28)40-26-15-7-2-8-16-26/h1-24,39-40,43-44H.
What are the key properties of 1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione?
1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione has a molecular weight of 604.67 g/mol, XLogP of 8.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(N-anilinoanilino)-5,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 70619640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).