1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene

C34H28O2 — CID 174595165

IUPAC1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene
SMILESCc1ccc(C)c2c1C(=O)c1ccccc1C2=O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C16H12O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h1,3,5,7,9-12H,2,4,6,8H2;3-8H,1-2H3
InChIKeyPVSQCSAXXJGCPX-UHFFFAOYSA-N
MW468.60 g/mol
LogP7.95
Rot. Bonds

About 1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene

1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene (PubChem CID 174595165) has the molecular formula C34H28O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene
PubChem CID174595165
Molecular FormulaC34H28O2
Molecular Weight468.60 g/mol
Exact Mass468.21
IUPAC Name1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene
SMILESCc1ccc(C)c2c1C(=O)c1ccccc1C2=O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C16H12O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h1,3,5,7,9-12H,2,4,6,8H2;3-8H,1-2H3
InChIKeyPVSQCSAXXJGCPX-UHFFFAOYSA-N
XLogP7.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene (CID 174595165) is 1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene is Cc1ccc(C)c2c1C(=O)c1ccccc1C2=O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene?
The InChIKey is PVSQCSAXXJGCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C16H12O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h1,3,5,7,9-12H,2,4,6,8H2;3-8H,1-2H3.
What are the key properties of 1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene?
1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene has a molecular weight of 468.60 g/mol, XLogP of 7.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174595165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).