anthracene-9,10-dione;9H-carbazole;pyrimidine

C30H21N3O2 — CID 159773122

IUPACanthracene-9,10-dione;9H-carbazole;pyrimidine
SMILESO=C1c2ccccc2C(=O)c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12.c1cncnc1
InChIInChI=1S/C14H8O2.C12H9N.C4H4N2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-5-4-6-3-1/h1-8H;1-8,13H;1-4H
InChIKeyNGJLYIYPTYLABA-UHFFFAOYSA-N
MW455.52 g/mol
LogP6.26
Rot. Bonds

About anthracene-9,10-dione;9H-carbazole;pyrimidine

anthracene-9,10-dione;9H-carbazole;pyrimidine (PubChem CID 159773122) has the molecular formula C30H21N3O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is anthracene-9,10-dione;9H-carbazole;pyrimidine.

Molecular Properties

Compound Nameanthracene-9,10-dione;9H-carbazole;pyrimidine
PubChem CID159773122
Molecular FormulaC30H21N3O2
Molecular Weight455.52 g/mol
Exact Mass455.16
IUPAC Nameanthracene-9,10-dione;9H-carbazole;pyrimidine
SMILESO=C1c2ccccc2C(=O)c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12.c1cncnc1
InChIInChI=1S/C14H8O2.C12H9N.C4H4N2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-5-4-6-3-1/h1-8H;1-8,13H;1-4H
InChIKeyNGJLYIYPTYLABA-UHFFFAOYSA-N
XLogP6.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;9H-carbazole;pyrimidine?
The IUPAC name of anthracene-9,10-dione;9H-carbazole;pyrimidine (CID 159773122) is anthracene-9,10-dione;9H-carbazole;pyrimidine.
What is the SMILES notation for anthracene-9,10-dione;9H-carbazole;pyrimidine?
The canonical SMILES for anthracene-9,10-dione;9H-carbazole;pyrimidine is O=C1c2ccccc2C(=O)c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12.c1cncnc1.
What is the InChIKey of anthracene-9,10-dione;9H-carbazole;pyrimidine?
The InChIKey is NGJLYIYPTYLABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C12H9N.C4H4N2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-5-4-6-3-1/h1-8H;1-8,13H;1-4H.
What are the key properties of anthracene-9,10-dione;9H-carbazole;pyrimidine?
anthracene-9,10-dione;9H-carbazole;pyrimidine has a molecular weight of 455.52 g/mol, XLogP of 6.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;9H-carbazole;pyrimidine is sourced from PubChem (CID 159773122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).