1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene

C21H22 — CID 174829865

IUPAC1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene
SMILESCC1=C(C)C(C)c2ccc3c(c2C1)CCc1ccccc1-3
InChIInChI=1S/C21H22/c1-13-12-21-17(15(3)14(13)2)10-11-19-18-7-5-4-6-16(18)8-9-20(19)21/h4-7,10-11,15H,8-9,12H2,1-3H3
InChIKeyBLDWCMZVBOJCJJ-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.45
Rot. Bonds

About 1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene

1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene (PubChem CID 174829865) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene.

Molecular Properties

Compound Name1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene
PubChem CID174829865
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene
SMILESCC1=C(C)C(C)c2ccc3c(c2C1)CCc1ccccc1-3
InChIInChI=1S/C21H22/c1-13-12-21-17(15(3)14(13)2)10-11-19-18-7-5-4-6-16(18)8-9-20(19)21/h4-7,10-11,15H,8-9,12H2,1-3H3
InChIKeyBLDWCMZVBOJCJJ-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-1,2,3,4,5,6-hexahydrochrysene
CID 174809255
1,4,5,6-tetrahydrochrysen-1-ol
CID 174835162
9,10-dihydrophenanthrene;ethane
CID 143759681
1-bromo-9,10-dihydrophenanthrene
CID 147917753
1-methyl-1,3,4,5-tetrahydrochrysene-2,6-dione
CID 174841731
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
1-propyl-3,4,5,6-tetrahydrochrysene
CID 174923290
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
4-bromo-3-methyl-1,2-dihydronaphthalene
CID 12009186
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
18-methylpentacyclo[21.4.0.02,7.09,14.015,20]heptacosa-1(27),2,4,6,9,11,13,15(20),16,18,23,25-dodecaene
CID 143650268

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene?
The IUPAC name of 1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene (CID 174829865) is 1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene.
What is the SMILES notation for 1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene?
The canonical SMILES for 1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene is CC1=C(C)C(C)c2ccc3c(c2C1)CCc1ccccc1-3.
What is the InChIKey of 1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene?
The InChIKey is BLDWCMZVBOJCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-13-12-21-17(15(3)14(13)2)10-11-19-18-7-5-4-6-16(18)8-9-20(19)21/h4-7,10-11,15H,8-9,12H2,1-3H3.
What are the key properties of 1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene?
1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene has a molecular weight of 274.41 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-1,4,5,6-tetrahydrochrysene is sourced from PubChem (CID 174829865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).