1,4,4a,4b-tetrahydrobiphenylene

C12H12 — CID 22321319

IUPAC1,4,4a,4b-tetrahydrobiphenylene
SMILESC1=CC2=C3CC=CCC3C2C=C1
InChIInChI=1S/C12H12/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-6,9,11H,7-8H2
InChIKeyXNRXDPJIXQRKOV-UHFFFAOYSA-N
MW156.23 g/mol
LogP3.01
Rot. Bonds

About 1,4,4a,4b-tetrahydrobiphenylene

1,4,4a,4b-tetrahydrobiphenylene (PubChem CID 22321319) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is 1,4,4a,4b-tetrahydrobiphenylene.

Molecular Properties

Compound Name1,4,4a,4b-tetrahydrobiphenylene
PubChem CID22321319
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Name1,4,4a,4b-tetrahydrobiphenylene
SMILESC1=CC2=C3CC=CCC3C2C=C1
InChIInChI=1S/C12H12/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-6,9,11H,7-8H2
InChIKeyXNRXDPJIXQRKOV-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 53.01
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

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5,8-dimethylidene-1,4,4a,8a-tetrahydronaphthalene
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6-cyclopropylcyclohexa-2,4-dien-1-one
CID 141363808
4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalene
CID 173020767
4-methyl-3,4,5a,9a-tetrahydrodibenzofuran
CID 90120968
9,10-dimethoxy-1,4,8a,10a-tetrahydroanthracene
CID 10331987
(3aR,6aS)-6,6a-dihydro-3aH-cyclopenta[c]furan-1,3-dione
CID 102109216
(1aR,1bR,6aS)-1,1a,1b,2,5,6a-hexahydrocyclopropa[a]indene
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(1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one
CID 10844970
(3aS,7aS)-3a,4,7,7a-tetrahydroindene-1,3-dione
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1-benzyl-4-methyl-1,8a-dihydronaphthalene
CID 163719279

Frequently Asked Questions

What is the IUPAC name of 1,4,4a,4b-tetrahydrobiphenylene?
The IUPAC name of 1,4,4a,4b-tetrahydrobiphenylene (CID 22321319) is 1,4,4a,4b-tetrahydrobiphenylene.
What is the SMILES notation for 1,4,4a,4b-tetrahydrobiphenylene?
The canonical SMILES for 1,4,4a,4b-tetrahydrobiphenylene is C1=CC2=C3CC=CCC3C2C=C1.
What is the InChIKey of 1,4,4a,4b-tetrahydrobiphenylene?
The InChIKey is XNRXDPJIXQRKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-6,9,11H,7-8H2.
What are the key properties of 1,4,4a,4b-tetrahydrobiphenylene?
1,4,4a,4b-tetrahydrobiphenylene has a molecular weight of 156.23 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4a,4b-tetrahydrobiphenylene is sourced from PubChem (CID 22321319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).