2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene

C39H56 — CID 46907474

IUPAC2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene
SMILESCc1cc(Cc2cccc(C(Cc3cccc(CC(C)(C)C(C)C)c3)CC(C)C(C)(C)C)c2)ccc1C(C)C
InChIInChI=1S/C39H56/c1-27(2)37-19-18-33(20-29(37)5)22-31-15-13-17-35(24-31)36(21-30(6)38(7,8)9)25-32-14-12-16-34(23-32)26-39(10,11)28(3)4/h12-20,23-24,27-28,30,36H,21-22,25-26H2,1-11H3
InChIKeyXSAYELRMYSZAAI-UHFFFAOYSA-N
MW524.88 g/mol
LogP11.33
Rot. Bonds11

About 2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene

2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene (PubChem CID 46907474) has the molecular formula C39H56 and a molecular weight of 524.88 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene
PubChem CID46907474
Molecular FormulaC39H56
Molecular Weight524.88 g/mol
Exact Mass524.44
IUPAC Name2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene
SMILESCc1cc(Cc2cccc(C(Cc3cccc(CC(C)(C)C(C)C)c3)CC(C)C(C)(C)C)c2)ccc1C(C)C
InChIInChI=1S/C39H56/c1-27(2)37-19-18-33(20-29(37)5)22-31-15-13-17-35(24-31)36(21-30(6)38(7,8)9)25-32-14-12-16-34(23-32)26-39(10,11)28(3)4/h12-20,23-24,27-28,30,36H,21-22,25-26H2,1-11H3
InChIKeyXSAYELRMYSZAAI-UHFFFAOYSA-N
XLogP11.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene?
The IUPAC name of 2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene (CID 46907474) is 2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene.
What is the SMILES notation for 2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene?
The canonical SMILES for 2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene is Cc1cc(Cc2cccc(C(Cc3cccc(CC(C)(C)C(C)C)c3)CC(C)C(C)(C)C)c2)ccc1C(C)C.
What is the InChIKey of 2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene?
The InChIKey is XSAYELRMYSZAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56/c1-27(2)37-19-18-33(20-29(37)5)22-31-15-13-17-35(24-31)36(21-30(6)38(7,8)9)25-32-14-12-16-34(23-32)26-39(10,11)28(3)4/h12-20,23-24,27-28,30,36H,21-22,25-26H2,1-11H3.
What are the key properties of 2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene?
2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene has a molecular weight of 524.88 g/mol, XLogP of 11.33, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-4-[[3-[4,5,5-trimethyl-1-[3-(2,2,3-trimethylbutyl)phenyl]hexan-2-yl]phenyl]methyl]benzene is sourced from PubChem (CID 46907474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).