1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione

C42H23N3O6 — CID 6165091

IUPAC1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1cccc(Nc3ccc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c4c3C(=O)c3ccccc3C4=O)c1C2=O
InChIInChI=1S/C42H23N3O6/c43-27-15-5-12-24-32(27)41(50)26-14-7-17-29(34(26)42(24)51)45-31-19-18-30(35-36(31)40(49)23-11-4-3-10-22(23)39(35)48)44-28-16-6-13-25-33(28)38(47)21-9-2-1-8-20(21)37(25)46/h1-19,44-45H,43H2
InChIKeyKFLHQYQBEPRHQR-UHFFFAOYSA-N
MW665.66 g/mol
LogP7.08
Rot. Bonds4

About 1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione

1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione (PubChem CID 6165091) has the molecular formula C42H23N3O6 and a molecular weight of 665.66 g/mol. Its IUPAC name is 1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
PubChem CID6165091
Molecular FormulaC42H23N3O6
Molecular Weight665.66 g/mol
Exact Mass665.16
IUPAC Name1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1cccc(Nc3ccc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c4c3C(=O)c3ccccc3C4=O)c1C2=O
InChIInChI=1S/C42H23N3O6/c43-27-15-5-12-24-32(27)41(50)26-14-7-17-29(34(26)42(24)51)45-31-19-18-30(35-36(31)40(49)23-11-4-3-10-22(23)39(35)48)44-28-16-6-13-25-33(28)38(47)21-9-2-1-8-20(21)37(25)46/h1-19,44-45H,43H2
InChIKeyKFLHQYQBEPRHQR-UHFFFAOYSA-N
XLogP7.08
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.66
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
The IUPAC name of 1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione (CID 6165091) is 1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione.
What is the SMILES notation for 1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
The canonical SMILES for 1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione is Nc1cccc2c1C(=O)c1cccc(Nc3ccc(Nc4cccc5c4C(=O)c4ccccc4C5=O)c4c3C(=O)c3ccccc3C4=O)c1C2=O.
What is the InChIKey of 1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
The InChIKey is KFLHQYQBEPRHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3O6/c43-27-15-5-12-24-32(27)41(50)26-14-7-17-29(34(26)42(24)51)45-31-19-18-30(35-36(31)40(49)23-11-4-3-10-22(23)39(35)48)44-28-16-6-13-25-33(28)38(47)21-9-2-1-8-20(21)37(25)46/h1-19,44-45H,43H2.
What are the key properties of 1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione?
1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione has a molecular weight of 665.66 g/mol, XLogP of 7.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione is sourced from PubChem (CID 6165091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).