4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

C21H22 — CID 54435227

IUPAC4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESc1cc2c(c(-c3ccc4c(c3)C3CCC4C3)c1)CCCC2
InChIInChI=1S/C21H22/c1-2-6-18-14(4-1)5-3-7-19(18)17-10-11-20-15-8-9-16(12-15)21(20)13-17/h3,5,7,10-11,13,15-16H,1-2,4,6,8-9,12H2
InChIKeyJKDGXGUGRHFPFB-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.60
Rot. Bonds1

About 4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 54435227) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID54435227
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESc1cc2c(c(-c3ccc4c(c3)C3CCC4C3)c1)CCCC2
InChIInChI=1S/C21H22/c1-2-6-18-14(4-1)5-3-7-19(18)17-10-11-20-15-8-9-16(12-15)21(20)13-17/h3,5,7,10-11,13,15-16H,1-2,4,6,8-9,12H2
InChIKeyJKDGXGUGRHFPFB-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of 4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 54435227) is 4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for 4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for 4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is c1cc2c(c(-c3ccc4c(c3)C3CCC4C3)c1)CCCC2.
What is the InChIKey of 4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is JKDGXGUGRHFPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-2-6-18-14(4-1)5-3-7-19(18)17-10-11-20-15-8-9-16(12-15)21(20)13-17/h3,5,7,10-11,13,15-16H,1-2,4,6,8-9,12H2.
What are the key properties of 4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 274.41 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydronaphthalen-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 54435227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).