1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one

C28H20OS — CID 154309028

IUPAC1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one
SMILESCc1ccc(-c2cccc3c2C(=O)c2c(cccc2-c2ccc(C)cc2)C3=S)cc1
InChIInChI=1S/C28H20OS/c1-17-9-13-19(14-10-17)21-5-3-7-23-25(21)27(29)26-22(6-4-8-24(26)28(23)30)20-15-11-18(2)12-16-20/h3-16H,1-2H3
InChIKeyOLZZRVAIRUKZHY-UHFFFAOYSA-N
MW404.53 g/mol
LogP6.95
Rot. Bonds2

About 1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one

1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one (PubChem CID 154309028) has the molecular formula C28H20OS and a molecular weight of 404.53 g/mol. Its IUPAC name is 1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one.

Molecular Properties

Compound Name1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one
PubChem CID154309028
Molecular FormulaC28H20OS
Molecular Weight404.53 g/mol
Exact Mass404.12
IUPAC Name1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one
SMILESCc1ccc(-c2cccc3c2C(=O)c2c(cccc2-c2ccc(C)cc2)C3=S)cc1
InChIInChI=1S/C28H20OS/c1-17-9-13-19(14-10-17)21-5-3-7-23-25(21)27(29)26-22(6-4-8-24(26)28(23)30)20-15-11-18(2)12-16-20/h3-16H,1-2H3
InChIKeyOLZZRVAIRUKZHY-UHFFFAOYSA-N
XLogP6.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(4-fluorophenyl)-10-sulfanylideneanthracen-9-one
CID 154306004
2-methyl-4,5-bis(4-methylphenyl)fluoren-9-one
CID 70667661
1,8-diphenylanthracene-9,10-dione
CID 12637584
2,3-bis(4-methylphenyl)phenol
CID 175749747
[2,3-bis(4-methylphenyl)phenyl]methanol
CID 67427826
4,7-bis[2,3-bis(4-methylphenyl)phenyl]-2-methylisoindole-1,3-dione
CID 126542787
1-methyl-2-(2-methylphenyl)-3-(4-methylphenyl)benzene
CID 144785199
3-methyl-10-sulfanylideneanthracen-9-one
CID 139845298
1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene
CID 70446791
2-methyl-1-[2-methyl-3-(4-methylphenyl)phenyl]-3-(4-methylphenyl)benzene
CID 157107498
1,2-bis(4-methylphenyl)-3-propylbenzene
CID 173306063
2-hydroxy-3-(4-methylphenyl)cyclohepta-2,4,6-trien-1-one
CID 146178966

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one?
The IUPAC name of 1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one (CID 154309028) is 1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one.
What is the SMILES notation for 1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one?
The canonical SMILES for 1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one is Cc1ccc(-c2cccc3c2C(=O)c2c(cccc2-c2ccc(C)cc2)C3=S)cc1.
What is the InChIKey of 1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one?
The InChIKey is OLZZRVAIRUKZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20OS/c1-17-9-13-19(14-10-17)21-5-3-7-23-25(21)27(29)26-22(6-4-8-24(26)28(23)30)20-15-11-18(2)12-16-20/h3-16H,1-2H3.
What are the key properties of 1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one?
1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one has a molecular weight of 404.53 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one is sourced from PubChem (CID 154309028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).