1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene

C27H40 — CID 101326702

IUPAC1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene
SMILESCC(C)(C)c1cccc(C(C)(C)c2cccc(C(C)(C)C)c2C(C)(C)C)c1
InChIInChI=1S/C27H40/c1-24(2,3)19-14-12-15-20(18-19)27(10,11)22-17-13-16-21(25(4,5)6)23(22)26(7,8)9/h12-18H,1-11H3
InChIKeyAFNMNNBLQGWZFW-UHFFFAOYSA-N
MW364.62 g/mol
LogP7.91
Rot. Bonds2

About 1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene

1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene (PubChem CID 101326702) has the molecular formula C27H40 and a molecular weight of 364.62 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene
PubChem CID101326702
Molecular FormulaC27H40
Molecular Weight364.62 g/mol
Exact Mass364.31
IUPAC Name1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene
SMILESCC(C)(C)c1cccc(C(C)(C)c2cccc(C(C)(C)C)c2C(C)(C)C)c1
InChIInChI=1S/C27H40/c1-24(2,3)19-14-12-15-20(18-19)27(10,11)22-17-13-16-21(25(4,5)6)23(22)26(7,8)9/h12-18H,1-11H3
InChIKeyAFNMNNBLQGWZFW-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-2-[2-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326652
alumane;1,3-ditert-butylbenzene
CID 174392215
bis(3-tert-butylphenyl)methanediamine
CID 141292033
magnesium;1,3-ditert-butylbenzene;dibromide
CID 174717429
1,2-ditert-butyl-4-[2-(2-tert-butylphenyl)propan-2-yl]benzene
CID 101326757
1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene
CID 157478652
2-[2-[3-[2-(2-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]-6-methylphenol
CID 70521659
2,3-ditert-butylbenzenethiol
CID 22629957
1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
CID 161097372
bis((2,3-ditert-butylphenyl)phosphane);dichloropalladium
CID 87225466
1,2,3,5-tetratert-butylbenzene
CID 18679123
1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene
CID 141226069

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene?
The IUPAC name of 1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene (CID 101326702) is 1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene?
The canonical SMILES for 1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene is CC(C)(C)c1cccc(C(C)(C)c2cccc(C(C)(C)C)c2C(C)(C)C)c1.
What is the InChIKey of 1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene?
The InChIKey is AFNMNNBLQGWZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40/c1-24(2,3)19-14-12-15-20(18-19)27(10,11)22-17-13-16-21(25(4,5)6)23(22)26(7,8)9/h12-18H,1-11H3.
What are the key properties of 1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene?
1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene has a molecular weight of 364.62 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-[2-(3-tert-butylphenyl)propan-2-yl]benzene is sourced from PubChem (CID 101326702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).