1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile

C30H20N4O2 — CID 12840844

IUPAC1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile
SMILESCc1ccc(Nc2c(C#N)c(C#N)c(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H20N4O2/c1-17-7-11-19(12-8-17)33-27-23(15-31)24(16-32)28(34-20-13-9-18(2)10-14-20)26-25(27)29(35)21-5-3-4-6-22(21)30(26)36/h3-14,33-34H,1-2H3
InChIKeySMDOWFLEZPUWRB-UHFFFAOYSA-N
MW468.52 g/mol
LogP6.31
Rot. Bonds4

About 1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile

1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile (PubChem CID 12840844) has the molecular formula C30H20N4O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile.

Molecular Properties

Compound Name1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile
PubChem CID12840844
Molecular FormulaC30H20N4O2
Molecular Weight468.52 g/mol
Exact Mass468.16
IUPAC Name1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile
SMILESCc1ccc(Nc2c(C#N)c(C#N)c(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H20N4O2/c1-17-7-11-19(12-8-17)33-27-23(15-31)24(16-32)28(34-20-13-9-18(2)10-14-20)26-25(27)29(35)21-5-3-4-6-22(21)30(26)36/h3-14,33-34H,1-2H3
InChIKeySMDOWFLEZPUWRB-UHFFFAOYSA-N
XLogP6.31
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile?
The IUPAC name of 1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile (CID 12840844) is 1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile.
What is the SMILES notation for 1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile?
The canonical SMILES for 1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile is Cc1ccc(Nc2c(C#N)c(C#N)c(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile?
The InChIKey is SMDOWFLEZPUWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4O2/c1-17-7-11-19(12-8-17)33-27-23(15-31)24(16-32)28(34-20-13-9-18(2)10-14-20)26-25(27)29(35)21-5-3-4-6-22(21)30(26)36/h3-14,33-34H,1-2H3.
What are the key properties of 1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile?
1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile has a molecular weight of 468.52 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-methylanilino)-9,10-dioxoanthracene-2,3-dicarbonitrile is sourced from PubChem (CID 12840844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).