1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid

C33H34O2 — CID 174400538

IUPAC1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid
SMILESC1=CC2=C(CC1)CCc1c2ccc2ccccc12.CC1(C)C=CC(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C18H16.C15H18O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-14(2)7-8-15(3,4)12-9-10(13(16)17)5-6-11(12)14/h1,3-5,7-9,11H,2,6,10,12H2;5-9H,1-4H3,(H,16,17)
InChIKeyZCOOEYFCYYFSSD-UHFFFAOYSA-N
MW462.63 g/mol
LogP8.40
Rot. Bonds1

About 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid

1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid (PubChem CID 174400538) has the molecular formula C33H34O2 and a molecular weight of 462.63 g/mol. Its IUPAC name is 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid
PubChem CID174400538
Molecular FormulaC33H34O2
Molecular Weight462.63 g/mol
Exact Mass462.26
IUPAC Name1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid
SMILESC1=CC2=C(CC1)CCc1c2ccc2ccccc12.CC1(C)C=CC(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C18H16.C15H18O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-14(2)7-8-15(3,4)12-9-10(13(16)17)5-6-11(12)14/h1,3-5,7-9,11H,2,6,10,12H2;5-9H,1-4H3,(H,16,17)
InChIKeyZCOOEYFCYYFSSD-UHFFFAOYSA-N
XLogP8.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde
CID 174339249
1-hydroxynaphthalene-2-carboxylic acid;1,2,11,12-tetrahydrochrysene
CID 174408261
4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene
CID 174610668
cinnoline;1,2,11,12-tetrahydrochrysene
CID 174316438
(2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid
CID 174367329
[(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone
CID 174828470
7-ethyl-1,2,11,12-tetrahydrochrysene
CID 174435742
8-methylsulfanyl-1,2,11,12-tetrahydrochrysene
CID 174806842
1,7-naphthyridine;1,2,11,12-tetrahydrochrysene;dihydrochloride
CID 174697585
1,7-naphthyridine;1,2,11,12-tetrahydrochrysene;hydrochloride
CID 174712080
1,6-naphthyridine;1,2,11,12-tetrahydrochrysene;hydrochloride
CID 174712744
benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene
CID 174435741

Frequently Asked Questions

What is the IUPAC name of 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid?
The IUPAC name of 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid (CID 174400538) is 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid?
The canonical SMILES for 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid is C1=CC2=C(CC1)CCc1c2ccc2ccccc12.CC1(C)C=CC(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid?
The InChIKey is ZCOOEYFCYYFSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C15H18O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-14(2)7-8-15(3,4)12-9-10(13(16)17)5-6-11(12)14/h1,3-5,7-9,11H,2,6,10,12H2;5-9H,1-4H3,(H,16,17).
What are the key properties of 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid?
1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid has a molecular weight of 462.63 g/mol, XLogP of 8.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 174400538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).