1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde

C33H34O — CID 174339249

IUPAC1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde
SMILESC1=CC2=C(CC1)CCc1c2ccc2ccccc12.CC1(C)C=CC(C)(C)c2cc(C=O)ccc21
InChIInChI=1S/C18H16.C15H18O/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)13-9-11(10-16)5-6-12(13)14/h1,3-5,7-9,11H,2,6,10,12H2;5-10H,1-4H3
InChIKeyNKUFWBSRUJXQBW-UHFFFAOYSA-N
MW446.63 g/mol
LogP8.51
Rot. Bonds1

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

1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde (PubChem CID 174339249) has the molecular formula C33H34O and a molecular weight of 446.63 g/mol. Its IUPAC name is 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde
PubChem CID174339249
Molecular FormulaC33H34O
Molecular Weight446.63 g/mol
Exact Mass446.26
IUPAC Name1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde
SMILESC1=CC2=C(CC1)CCc1c2ccc2ccccc12.CC1(C)C=CC(C)(C)c2cc(C=O)ccc21
InChIInChI=1S/C18H16.C15H18O/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)13-9-11(10-16)5-6-12(13)14/h1,3-5,7-9,11H,2,6,10,12H2;5-10H,1-4H3
InChIKeyNKUFWBSRUJXQBW-UHFFFAOYSA-N
XLogP8.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid
CID 174400538
naphthalene-2-carbaldehyde;5,6,7,8-tetrahydrochrysen-3-ol
CID 174707702
benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene
CID 174378285
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
2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-ol
CID 175438347
8-(dimethoxymethyl)-1,2,11,12-tetrahydrochrysene;1,8-naphthyridine-3-carbaldehyde
CID 174794400
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

Frequently Asked Questions

What is the IUPAC name of 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde?
The IUPAC name of 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde (CID 174339249) is 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde.
What is the SMILES notation for 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde?
The canonical SMILES for 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde is C1=CC2=C(CC1)CCc1c2ccc2ccccc12.CC1(C)C=CC(C)(C)c2cc(C=O)ccc21.
What is the InChIKey of 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde?
The InChIKey is NKUFWBSRUJXQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C15H18O/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)13-9-11(10-16)5-6-12(13)14/h1,3-5,7-9,11H,2,6,10,12H2;5-10H,1-4H3.
What are the key properties of 1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde?
1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde has a molecular weight of 446.63 g/mol, XLogP of 8.51, 1 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 174339249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).