1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione

C30H27N3O4 — CID 71318961

IUPAC1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione
SMILESCc1ccc(Oc2ccc3c(c2N)C(=O)c2c(N)cc(Oc4ccc(C)c(C)c4)c(N)c2C3=O)cc1C
InChIInChI=1S/C30H27N3O4/c1-14-5-7-18(11-16(14)3)36-22-10-9-20-24(27(22)32)30(35)25-21(31)13-23(28(33)26(25)29(20)34)37-19-8-6-15(2)17(4)12-19/h5-13H,31-33H2,1-4H3
InChIKeySUJOLTHBPWSETG-UHFFFAOYSA-N
MW493.56 g/mol
LogP6.03
Rot. Bonds4

About 1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione

1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione (PubChem CID 71318961) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione
PubChem CID71318961
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione
SMILESCc1ccc(Oc2ccc3c(c2N)C(=O)c2c(N)cc(Oc4ccc(C)c(C)c4)c(N)c2C3=O)cc1C
InChIInChI=1S/C30H27N3O4/c1-14-5-7-18(11-16(14)3)36-22-10-9-20-24(27(22)32)30(35)25-21(31)13-23(28(33)26(25)29(20)34)37-19-8-6-15(2)17(4)12-19/h5-13H,31-33H2,1-4H3
InChIKeySUJOLTHBPWSETG-UHFFFAOYSA-N
XLogP6.03
TPSA130.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione?
The IUPAC name of 1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione (CID 71318961) is 1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione is Cc1ccc(Oc2ccc3c(c2N)C(=O)c2c(N)cc(Oc4ccc(C)c(C)c4)c(N)c2C3=O)cc1C.
What is the InChIKey of 1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione?
The InChIKey is SUJOLTHBPWSETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-14-5-7-18(11-16(14)3)36-22-10-9-20-24(27(22)32)30(35)25-21(31)13-23(28(33)26(25)29(20)34)37-19-8-6-15(2)17(4)12-19/h5-13H,31-33H2,1-4H3.
What are the key properties of 1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione?
1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione has a molecular weight of 493.56 g/mol, XLogP of 6.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-triamino-2,6-bis(3,4-dimethylphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 71318961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).