1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione

C42H32O2 — CID 25054148

IUPAC1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione
SMILESCc1cccc(-c2ccc(-c3cccc(C)c3)c3c2C(=O)c2c(-c4cccc(C)c4)ccc(-c4cccc(C)c4)c2C3=O)c1
InChIInChI=1S/C42H32O2/c1-25-9-5-13-29(21-25)33-17-18-34(30-14-6-10-26(2)22-30)38-37(33)41(43)39-35(31-15-7-11-27(3)23-31)19-20-36(40(39)42(38)44)32-16-8-12-28(4)24-32/h5-24H,1-4H3
InChIKeyNMAYPXBZKRTHLU-UHFFFAOYSA-N
MW568.72 g/mol
LogP10.36
Rot. Bonds4

About 1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione

1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione (PubChem CID 25054148) has the molecular formula C42H32O2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione
PubChem CID25054148
Molecular FormulaC42H32O2
Molecular Weight568.72 g/mol
Exact Mass568.24
IUPAC Name1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione
SMILESCc1cccc(-c2ccc(-c3cccc(C)c3)c3c2C(=O)c2c(-c4cccc(C)c4)ccc(-c4cccc(C)c4)c2C3=O)c1
InChIInChI=1S/C42H32O2/c1-25-9-5-13-29(21-25)33-17-18-34(30-14-6-10-26(2)22-30)38-37(33)41(43)39-35(31-15-7-11-27(3)23-31)19-20-36(40(39)42(38)44)32-16-8-12-28(4)24-32/h5-24H,1-4H3
InChIKeyNMAYPXBZKRTHLU-UHFFFAOYSA-N
XLogP10.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 102493573
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CID 58892355
2-fluoro-4-methyl-1-(3-methylphenyl)benzene
CID 142157742
2-bromo-1,3-bis(3-methylphenyl)benzene
CID 3691341
2-iodo-1,3-bis(3-methylphenyl)benzene
CID 170072024
1,2-dimethyl-4-(3-methylphenyl)pyrazol-3-one
CID 142106611
1-methyl-2-[2-methyl-6-(3-methylphenyl)phenyl]sulfonyl-3-(3-methylphenyl)benzene
CID 141051968
ethane;1-methyl-3-[3-[3-(3-methylphenyl)phenyl]phenyl]benzene
CID 90845848
1,2-bis[3-(3-methylphenyl)phenyl]-4,5-diphenylbenzene
CID 59552772
2-(3-methylphenyl)phenol
CID 11206198
methane;1-(3-methylphenyl)-2,3,4,5-tetraphenylbenzene
CID 142335654
4-[1-(3-methylphenyl)azulen-2-yl]benzenesulfonamide
CID 22107208

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione (CID 25054148) is 1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione is Cc1cccc(-c2ccc(-c3cccc(C)c3)c3c2C(=O)c2c(-c4cccc(C)c4)ccc(-c4cccc(C)c4)c2C3=O)c1.
What is the InChIKey of 1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione?
The InChIKey is NMAYPXBZKRTHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O2/c1-25-9-5-13-29(21-25)33-17-18-34(30-14-6-10-26(2)22-30)38-37(33)41(43)39-35(31-15-7-11-27(3)23-31)19-20-36(40(39)42(38)44)32-16-8-12-28(4)24-32/h5-24H,1-4H3.
What are the key properties of 1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione?
1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione has a molecular weight of 568.72 g/mol, XLogP of 10.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetrakis(3-methylphenyl)anthracene-9,10-dione is sourced from PubChem (CID 25054148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).