1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione

C42H22N2O6 — CID 5357684

IUPAC1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3ccc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c4c3C(=O)c3ccccc3C4=O)cccc21
InChIInChI=1S/C42H22N2O6/c45-37-21-9-1-3-11-23(21)39(47)33-27(37)15-7-17-29(33)43-31-19-20-32(36-35(31)41(49)25-13-5-6-14-26(25)42(36)50)44-30-18-8-16-28-34(30)40(48)24-12-4-2-10-22(24)38(28)46/h1-20,43-44H
InChIKeyAPWOKAUQXMGVOF-UHFFFAOYSA-N
MW650.65 g/mol
LogP7.50
Rot. Bonds4

About 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione

1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione (PubChem CID 5357684) has the molecular formula C42H22N2O6 and a molecular weight of 650.65 g/mol. Its IUPAC name is 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
PubChem CID5357684
Molecular FormulaC42H22N2O6
Molecular Weight650.65 g/mol
Exact Mass650.15
IUPAC Name1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3ccc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c4c3C(=O)c3ccccc3C4=O)cccc21
InChIInChI=1S/C42H22N2O6/c45-37-21-9-1-3-11-23(21)39(47)33-27(37)15-7-17-29(33)43-31-19-20-32(36-35(31)41(49)25-13-5-6-14-26(25)42(36)50)44-30-18-8-16-28-34(30)40(48)24-12-4-2-10-22(24)38(28)46/h1-20,43-44H
InChIKeyAPWOKAUQXMGVOF-UHFFFAOYSA-N
XLogP7.50
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.65
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
The IUPAC name of 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione (CID 5357684) is 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
The canonical SMILES for 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Nc3ccc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c4c3C(=O)c3ccccc3C4=O)cccc21.
What is the InChIKey of 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
The InChIKey is APWOKAUQXMGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N2O6/c45-37-21-9-1-3-11-23(21)39(47)33-27(37)15-7-17-29(33)43-31-19-20-32(36-35(31)41(49)25-13-5-6-14-26(25)42(36)50)44-30-18-8-16-28-34(30)40(48)24-12-4-2-10-22(24)38(28)46/h1-20,43-44H.
What are the key properties of 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione has a molecular weight of 650.65 g/mol, XLogP of 7.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione is sourced from PubChem (CID 5357684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).