1,2-bis(2,4-ditert-butylphenyl)biphenylene

C40H48 — CID 22292186

IUPAC1,2-bis(2,4-ditert-butylphenyl)biphenylene
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)=c2ccccc2=3)c(C(C)(C)C)c1
InChIInChI=1S/C40H48/c1-37(2,3)25-17-19-28(33(23-25)39(7,8)9)31-22-21-30-27-15-13-14-16-29(27)35(30)36(31)32-20-18-26(38(4,5)6)24-34(32)40(10,11)12/h13-24H,1-12H3
InChIKeyPFIQRRZEQOBIMQ-UHFFFAOYSA-N
MW528.82 g/mol
LogP11.10
Rot. Bonds2

About 1,2-bis(2,4-ditert-butylphenyl)biphenylene

1,2-bis(2,4-ditert-butylphenyl)biphenylene (PubChem CID 22292186) has the molecular formula C40H48 and a molecular weight of 528.82 g/mol. Its IUPAC name is 1,2-bis(2,4-ditert-butylphenyl)biphenylene.

Molecular Properties

Compound Name1,2-bis(2,4-ditert-butylphenyl)biphenylene
PubChem CID22292186
Molecular FormulaC40H48
Molecular Weight528.82 g/mol
Exact Mass528.38
IUPAC Name1,2-bis(2,4-ditert-butylphenyl)biphenylene
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)=c2ccccc2=3)c(C(C)(C)C)c1
InChIInChI=1S/C40H48/c1-37(2,3)25-17-19-28(33(23-25)39(7,8)9)31-22-21-30-27-15-13-14-16-29(27)35(30)36(31)32-20-18-26(38(4,5)6)24-34(32)40(10,11)12/h13-24H,1-12H3
InChIKeyPFIQRRZEQOBIMQ-UHFFFAOYSA-N
XLogP11.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,4-ditert-butylphenyl)biphenylene?
The IUPAC name of 1,2-bis(2,4-ditert-butylphenyl)biphenylene (CID 22292186) is 1,2-bis(2,4-ditert-butylphenyl)biphenylene.
What is the SMILES notation for 1,2-bis(2,4-ditert-butylphenyl)biphenylene?
The canonical SMILES for 1,2-bis(2,4-ditert-butylphenyl)biphenylene is CC(C)(C)c1ccc(-c2ccc3c(c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)=c2ccccc2=3)c(C(C)(C)C)c1.
What is the InChIKey of 1,2-bis(2,4-ditert-butylphenyl)biphenylene?
The InChIKey is PFIQRRZEQOBIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48/c1-37(2,3)25-17-19-28(33(23-25)39(7,8)9)31-22-21-30-27-15-13-14-16-29(27)35(30)36(31)32-20-18-26(38(4,5)6)24-34(32)40(10,11)12/h13-24H,1-12H3.
What are the key properties of 1,2-bis(2,4-ditert-butylphenyl)biphenylene?
1,2-bis(2,4-ditert-butylphenyl)biphenylene has a molecular weight of 528.82 g/mol, XLogP of 11.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,4-ditert-butylphenyl)biphenylene is sourced from PubChem (CID 22292186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).