1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene

C68H88 — CID 18188427

IUPAC1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3C(C)(C)C)c(-c3ccc(C(C)(C)C)cc3C(C)(C)C)c3c(c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)=c2ccccc2=3)c(C(C)(C)C)c1
InChIInChI=1S/C68H88/c1-61(2,3)41-29-33-47(51(37-41)65(13,14)15)57-55-45-27-25-26-28-46(45)56(55)58(48-34-30-42(62(4,5)6)38-52(48)66(16,17)18)60(50-36-32-44(64(10,11)12)40-54(50)68(22,23)24)59(57)49-35-31-43(63(7,8)9)39-53(49)67(19,20)21/h25-40H,1-24H3
InChIKeyNVWZUUBHBWBVAE-UHFFFAOYSA-N
MW905.45 g/mol
LogP19.62
Rot. Bonds4

About 1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene

1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene (PubChem CID 18188427) has the molecular formula C68H88 and a molecular weight of 905.45 g/mol. Its IUPAC name is 1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene.

Molecular Properties

Compound Name1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene
PubChem CID18188427
Molecular FormulaC68H88
Molecular Weight905.45 g/mol
Exact Mass904.69
IUPAC Name1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3C(C)(C)C)c(-c3ccc(C(C)(C)C)cc3C(C)(C)C)c3c(c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)=c2ccccc2=3)c(C(C)(C)C)c1
InChIInChI=1S/C68H88/c1-61(2,3)41-29-33-47(51(37-41)65(13,14)15)57-55-45-27-25-26-28-46(45)56(55)58(48-34-30-42(62(4,5)6)38-52(48)66(16,17)18)60(50-36-32-44(64(10,11)12)40-54(50)68(22,23)24)59(57)49-35-31-43(63(7,8)9)39-53(49)67(19,20)21/h25-40H,1-24H3
InChIKeyNVWZUUBHBWBVAE-UHFFFAOYSA-N
XLogP19.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.45
LogP ≤ 519.62
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-tetrakis(2,4-ditert-butylphenyl)biphenylene?
The IUPAC name of 1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene (CID 18188427) is 1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene.
What is the SMILES notation for 1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene?
The canonical SMILES for 1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene is CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3C(C)(C)C)c(-c3ccc(C(C)(C)C)cc3C(C)(C)C)c3c(c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)=c2ccccc2=3)c(C(C)(C)C)c1.
What is the InChIKey of 1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene?
The InChIKey is NVWZUUBHBWBVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H88/c1-61(2,3)41-29-33-47(51(37-41)65(13,14)15)57-55-45-27-25-26-28-46(45)56(55)58(48-34-30-42(62(4,5)6)38-52(48)66(16,17)18)60(50-36-32-44(64(10,11)12)40-54(50)68(22,23)24)59(57)49-35-31-43(63(7,8)9)39-53(49)67(19,20)21/h25-40H,1-24H3.
What are the key properties of 1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene?
1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene has a molecular weight of 905.45 g/mol, XLogP of 19.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrakis(2,4-ditert-butylphenyl)biphenylene is sourced from PubChem (CID 18188427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).