2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene

C37H51Cl — CID 162242275

IUPAC2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene
SMILESCc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(Cl)c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C37H51Cl/c1-24-14-27(16-25-18-29(34(2,3)4)22-30(19-25)35(5,6)7)33(38)28(15-24)17-26-20-31(36(8,9)10)23-32(21-26)37(11,12)13/h14-15,18-23H,16-17H2,1-13H3
InChIKeyAOFIEFPVYMHELQ-UHFFFAOYSA-N
MW531.27 g/mol
LogP11.02
Rot. Bonds4

About 2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene

2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene (PubChem CID 162242275) has the molecular formula C37H51Cl and a molecular weight of 531.27 g/mol. Its IUPAC name is 2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene.

Molecular Properties

Compound Name2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene
PubChem CID162242275
Molecular FormulaC37H51Cl
Molecular Weight531.27 g/mol
Exact Mass530.37
IUPAC Name2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene
SMILESCc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(Cl)c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C37H51Cl/c1-24-14-27(16-25-18-29(34(2,3)4)22-30(19-25)35(5,6)7)33(38)28(15-24)17-26-20-31(36(8,9)10)23-32(21-26)37(11,12)13/h14-15,18-23H,16-17H2,1-13H3
InChIKeyAOFIEFPVYMHELQ-UHFFFAOYSA-N
XLogP11.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.27
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene?
The IUPAC name of 2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene (CID 162242275) is 2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene.
What is the SMILES notation for 2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene?
The canonical SMILES for 2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene is Cc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(Cl)c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene?
The InChIKey is AOFIEFPVYMHELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51Cl/c1-24-14-27(16-25-18-29(34(2,3)4)22-30(19-25)35(5,6)7)33(38)28(15-24)17-26-20-31(36(8,9)10)23-32(21-26)37(11,12)13/h14-15,18-23H,16-17H2,1-13H3.
What are the key properties of 2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene?
2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene has a molecular weight of 531.27 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-bis[(3,5-ditert-butylphenyl)methyl]-5-methylbenzene is sourced from PubChem (CID 162242275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).