1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene

C24H30 — CID 161014557

IUPAC1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene
SMILESC1CCC2CCCCCC2CC1.c1ccc2c(c1)=c1ccccc1=2
InChIInChI=1S/C12H8.C12H22/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11;1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-8H;11-12H,1-10H2
InChIKeyTXOCMMFCZCNRQM-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.72
Rot. Bonds

About 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene

1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene (PubChem CID 161014557) has the molecular formula C24H30 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene.

Molecular Properties

Compound Name1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene
PubChem CID161014557
Molecular FormulaC24H30
Molecular Weight318.50 g/mol
Exact Mass318.23
IUPAC Name1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene
SMILESC1CCC2CCCCCC2CC1.c1ccc2c(c1)=c1ccccc1=2
InChIInChI=1S/C12H8.C12H22/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11;1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-8H;11-12H,1-10H2
InChIKeyTXOCMMFCZCNRQM-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene?
The IUPAC name of 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene (CID 161014557) is 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene.
What is the SMILES notation for 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene?
The canonical SMILES for 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene is C1CCC2CCCCCC2CC1.c1ccc2c(c1)=c1ccccc1=2.
What is the InChIKey of 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene?
The InChIKey is TXOCMMFCZCNRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8.C12H22/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11;1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-8H;11-12H,1-10H2.
What are the key properties of 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene?
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene has a molecular weight of 318.50 g/mol, XLogP of 6.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene;biphenylene is sourced from PubChem (CID 161014557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).