1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene

C28H32 — CID 174587843

IUPAC1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene
SMILESCCc1cc(C(C)(C)C)cc(-c2cccc3c2-c2ccccc2-3)c1C(C)(C)C
InChIInChI=1S/C28H32/c1-8-18-16-19(27(2,3)4)17-24(26(18)28(5,6)7)23-15-11-14-22-20-12-9-10-13-21(20)25(22)23/h9-17H,8H2,1-7H3
InChIKeySXAUHFVWABMRBA-UHFFFAOYSA-N
MW368.56 g/mol
LogP8.16
Rot. Bonds2

About 1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene

1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene (PubChem CID 174587843) has the molecular formula C28H32 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene.

Molecular Properties

Compound Name1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene
PubChem CID174587843
Molecular FormulaC28H32
Molecular Weight368.56 g/mol
Exact Mass368.25
IUPAC Name1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene
SMILESCCc1cc(C(C)(C)C)cc(-c2cccc3c2-c2ccccc2-3)c1C(C)(C)C
InChIInChI=1S/C28H32/c1-8-18-16-19(27(2,3)4)17-24(26(18)28(5,6)7)23-15-11-14-22-20-12-9-10-13-21(20)25(22)23/h9-17H,8H2,1-7H3
InChIKeySXAUHFVWABMRBA-UHFFFAOYSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene?
The IUPAC name of 1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene (CID 174587843) is 1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene.
What is the SMILES notation for 1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene?
The canonical SMILES for 1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene is CCc1cc(C(C)(C)C)cc(-c2cccc3c2-c2ccccc2-3)c1C(C)(C)C.
What is the InChIKey of 1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene?
The InChIKey is SXAUHFVWABMRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32/c1-8-18-16-19(27(2,3)4)17-24(26(18)28(5,6)7)23-15-11-14-22-20-12-9-10-13-21(20)25(22)23/h9-17H,8H2,1-7H3.
What are the key properties of 1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene?
1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene has a molecular weight of 368.56 g/mol, XLogP of 8.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-ditert-butyl-3-ethylphenyl)biphenylene is sourced from PubChem (CID 174587843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).