acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine

C116H164N12O3 — CID 157195817

About acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine

acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine (PubChem CID 157195817) has the molecular formula C116H164N12O3 and a molecular weight of 1774.67 g/mol. Its IUPAC name is acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine.

Molecular Properties

• Compound Name: acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine
• PubChem CID: 157195817
• Molecular Formula: C116H164N12O3
• Molecular Weight: 1774.67 g/mol
• Exact Mass: 1773.30
• IUPAC Name: acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc(C)nc(C)n1.N#Cc1ccccc1.O=C(c1ccccc1)c1ccccc1.O=C1c2ccccc2C(=O)c2ccccc21.[C-]#[N+]c1ccc(C#N)cc1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccncc1.c1cncnc1
• InChI: InChI=1S/C14H8O2.C13H9N.C13H10O.C12H8N2.C8H4N2.C7H5N.C6H9N3.C5H5N.C4H4N2.17C2H6/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-10-8-4-2-7(6-9)3-5-8;8-6-7-4-2-1-3-5-7;1-4-7-5(2)9-6(3)8-4;1-2-4-6-5-3-1;1-2-5-4-6-3-1;17*1-2/h1-8H;1-9H;1-10H;1-8H;2-5H;1-5H;1-3H3;1-5H;1-4H;17*1-2H3
• InChIKey: AQFVBFBTNVVSBT-UHFFFAOYSA-N
• XLogP: 35.02
• TPSA: 219.16 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.67
LogP ≤ 5	35.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine?

The IUPAC name of acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine (CID 157195817) is acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine.

What is the SMILES notation for acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine?

The canonical SMILES for acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc(C)nc(C)n1.N#Cc1ccccc1.O=C(c1ccccc1)c1ccccc1.O=C1c2ccccc2C(=O)c2ccccc21.[C-]#[N+]c1ccc(C#N)cc1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccncc1.c1cncnc1.

What is the InChIKey of acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine?

The InChIKey is AQFVBFBTNVVSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C13H9N.C13H10O.C12H8N2.C8H4N2.C7H5N.C6H9N3.C5H5N.C4H4N2.17C2H6/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-10-8-4-2-7(6-9)3-5-8;8-6-7-4-2-1-3-5-7;1-4-7-5(2)9-6(3)8-4;1-2-4-6-5-3-1;1-2-5-4-6-3-1;17*1-2/h1-8H;1-9H;1-10H;1-8H;2-5H;1-5H;1-3H3;1-5H;1-4H;17*1-2H3.

What are the key properties of acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine?

acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine has a molecular weight of 1774.67 g/mol, XLogP of 35.02, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acridine;anthracene-9,10-dione;benzonitrile;diphenylmethanone;ethane;4-isocyanobenzonitrile;phenazine;pyridine;pyrimidine;2,4,6-trimethyl-1,3,5-triazine is sourced from PubChem (CID 157195817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).