10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene

C94H130I2O5 — CID 162014837

IUPAC10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1Cc1ccccc1.CC(=O)c1ccccc1I.CC(=O)c1ccccc1I.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.O=C1c2ccccc2Cc2ccccc21
InChIInChI=1S/C15H14O.C14H10O.2C8H7IO.C8H8O.3C7H8.10C2H6/c1-12(16)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-6(10)7-4-2-3-5-8(7)9;1-7(9)8-5-3-2-4-6-8;3*1-7-5-3-2-4-6-7;10*1-2/h2-10H,11H2,1H3;1-8H,9H2;2*2-5H,1H3;2-6H,1H3;3*2-6H,1H3;10*1-2H3
InChIKeyYTYSQPUIWYHSHL-UHFFFAOYSA-N
MW1593.88 g/mol
LogP29.43
Rot. Bonds6

About 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene

10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene (PubChem CID 162014837) has the molecular formula C94H130I2O5 and a molecular weight of 1593.88 g/mol. Its IUPAC name is 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene.

Molecular Properties

Compound Name10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene
PubChem CID162014837
Molecular FormulaC94H130I2O5
Molecular Weight1593.88 g/mol
Exact Mass1592.80
IUPAC Name10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1Cc1ccccc1.CC(=O)c1ccccc1I.CC(=O)c1ccccc1I.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.O=C1c2ccccc2Cc2ccccc21
InChIInChI=1S/C15H14O.C14H10O.2C8H7IO.C8H8O.3C7H8.10C2H6/c1-12(16)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-6(10)7-4-2-3-5-8(7)9;1-7(9)8-5-3-2-4-6-8;3*1-7-5-3-2-4-6-7;10*1-2/h2-10H,11H2,1H3;1-8H,9H2;2*2-5H,1H3;2-6H,1H3;3*2-6H,1H3;10*1-2H3
InChIKeyYTYSQPUIWYHSHL-UHFFFAOYSA-N
XLogP29.43
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001593.88
LogP ≤ 529.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene?
The IUPAC name of 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene (CID 162014837) is 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene.
What is the SMILES notation for 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene?
The canonical SMILES for 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1Cc1ccccc1.CC(=O)c1ccccc1I.CC(=O)c1ccccc1I.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.O=C1c2ccccc2Cc2ccccc21.
What is the InChIKey of 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene?
The InChIKey is YTYSQPUIWYHSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O.C14H10O.2C8H7IO.C8H8O.3C7H8.10C2H6/c1-12(16)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-6(10)7-4-2-3-5-8(7)9;1-7(9)8-5-3-2-4-6-8;3*1-7-5-3-2-4-6-7;10*1-2/h2-10H,11H2,1H3;1-8H,9H2;2*2-5H,1H3;2-6H,1H3;3*2-6H,1H3;10*1-2H3.
What are the key properties of 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene?
10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene has a molecular weight of 1593.88 g/mol, XLogP of 29.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-anthracen-9-one;1-(2-benzylphenyl)ethanone;ethane;bis(1-(2-iodophenyl)ethanone);1-phenylethanone;toluene is sourced from PubChem (CID 162014837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).