2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene

C43H64 — CID 155642965

IUPAC2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene
SMILESCc1cc([C@H](C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C(C)(C)C)c([C@H](C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C43H64/c1-27-19-36(28(2)30-21-32(39(4,5)6)25-33(22-30)40(7,8)9)38(43(16,17)18)37(20-27)29(3)31-23-34(41(10,11)12)26-35(24-31)42(13,14)15/h19-26,28-29H,1-18H3/t28-,29-/m1/s1
InChIKeyBSJBFIVBIQYDPO-FQLXRVMXSA-N
MW580.99 g/mol
LogP12.79
Rot. Bonds4

About 2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene

2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene (PubChem CID 155642965) has the molecular formula C43H64 and a molecular weight of 580.99 g/mol. Its IUPAC name is 2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene.

Molecular Properties

Compound Name2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene
PubChem CID155642965
Molecular FormulaC43H64
Molecular Weight580.99 g/mol
Exact Mass580.50
IUPAC Name2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene
SMILESCc1cc([C@H](C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C(C)(C)C)c([C@H](C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C43H64/c1-27-19-36(28(2)30-21-32(39(4,5)6)25-33(22-30)40(7,8)9)38(43(16,17)18)37(20-27)29(3)31-23-34(41(10,11)12)26-35(24-31)42(13,14)15/h19-26,28-29H,1-18H3/t28-,29-/m1/s1
InChIKeyBSJBFIVBIQYDPO-FQLXRVMXSA-N
XLogP12.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.99
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene?
The IUPAC name of 2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene (CID 155642965) is 2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene.
What is the SMILES notation for 2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene?
The canonical SMILES for 2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene is Cc1cc([C@H](C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C(C)(C)C)c([C@H](C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene?
The InChIKey is BSJBFIVBIQYDPO-FQLXRVMXSA-N. The full InChI is InChI=1S/C43H64/c1-27-19-36(28(2)30-21-32(39(4,5)6)25-33(22-30)40(7,8)9)38(43(16,17)18)37(20-27)29(3)31-23-34(41(10,11)12)26-35(24-31)42(13,14)15/h19-26,28-29H,1-18H3/t28-,29-/m1/s1.
What are the key properties of 2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene?
2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene has a molecular weight of 580.99 g/mol, XLogP of 12.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-bis[(1R)-1-(3,5-ditert-butylphenyl)ethyl]-5-methylbenzene is sourced from PubChem (CID 155642965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).