2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene

C48H50O — CID 151096565

IUPAC2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(-c2cccc(Oc3cccc(-c4c(C)cc(C)cc4C)c3-c3c(C)cc(C)cc3C)c2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C48H50O/c1-27-19-31(5)43(32(6)20-27)39-15-13-17-41(47(39)45-35(9)23-29(3)24-36(45)10)49-42-18-14-16-40(44-33(7)21-28(2)22-34(44)8)48(42)46-37(11)25-30(4)26-38(46)12/h13-26H,1-12H3
InChIKeyMNFVHEBBRUAMGP-UHFFFAOYSA-N
MW642.93 g/mol
LogP13.85
Rot. Bonds6

About 2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene

2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene (PubChem CID 151096565) has the molecular formula C48H50O and a molecular weight of 642.93 g/mol. Its IUPAC name is 2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
PubChem CID151096565
Molecular FormulaC48H50O
Molecular Weight642.93 g/mol
Exact Mass642.39
IUPAC Name2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(-c2cccc(Oc3cccc(-c4c(C)cc(C)cc4C)c3-c3c(C)cc(C)cc3C)c2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C48H50O/c1-27-19-31(5)43(32(6)20-27)39-15-13-17-41(47(39)45-35(9)23-29(3)24-36(45)10)49-42-18-14-16-40(44-33(7)21-28(2)22-34(44)8)48(42)46-37(11)25-30(4)26-38(46)12/h13-26H,1-12H3
InChIKeyMNFVHEBBRUAMGP-UHFFFAOYSA-N
XLogP13.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene (CID 151096565) is 2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(-c2cccc(Oc3cccc(-c4c(C)cc(C)cc4C)c3-c3c(C)cc(C)cc3C)c2-c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene?
The InChIKey is MNFVHEBBRUAMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50O/c1-27-19-31(5)43(32(6)20-27)39-15-13-17-41(47(39)45-35(9)23-29(3)24-36(45)10)49-42-18-14-16-40(44-33(7)21-28(2)22-34(44)8)48(42)46-37(11)25-30(4)26-38(46)12/h13-26H,1-12H3.
What are the key properties of 2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene?
2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene has a molecular weight of 642.93 g/mol, XLogP of 13.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,3-bis(2,4,6-trimethylphenyl)phenoxy]-6-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 151096565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).