2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene

C29H44 — CID 143216881

IUPAC2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene
SMILESCC(C)(C)CC(C)(C)C1=CCC=C(c2ccc(C(C)(C)CC(C)(C)C)cc2)C=C1
InChIInChI=1S/C29H44/c1-26(2,3)20-28(7,8)24-13-11-12-22(14-17-24)23-15-18-25(19-16-23)29(9,10)21-27(4,5)6/h12-19H,11,20-21H2,1-10H3
InChIKeyNDPWCBHCFVCIAL-UHFFFAOYSA-N
MW392.67 g/mol
LogP9.13
Rot. Bonds5

About 2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene

2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene (PubChem CID 143216881) has the molecular formula C29H44 and a molecular weight of 392.67 g/mol. Its IUPAC name is 2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene
PubChem CID143216881
Molecular FormulaC29H44
Molecular Weight392.67 g/mol
Exact Mass392.34
IUPAC Name2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene
SMILESCC(C)(C)CC(C)(C)C1=CCC=C(c2ccc(C(C)(C)CC(C)(C)C)cc2)C=C1
InChIInChI=1S/C29H44/c1-26(2,3)20-28(7,8)24-13-11-12-22(14-17-24)23-15-18-25(19-16-23)29(9,10)21-27(4,5)6/h12-19H,11,20-21H2,1-10H3
InChIKeyNDPWCBHCFVCIAL-UHFFFAOYSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
CID 123485897
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CID 19103892
1-(2,4,4-trimethylpentan-2-yl)-4-[3-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]phenyl]benzene
CID 144946836
1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
CID 140720974
sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate
CID 23688526
CID 158792811
CID 158792811
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclobutan-1-amine
CID 117403092
acetylene;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 6455739
1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 19017896
4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine
CID 117436802
1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 174932770
3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 70461852

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene?
The IUPAC name of 2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene (CID 143216881) is 2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene?
The canonical SMILES for 2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene is CC(C)(C)CC(C)(C)C1=CCC=C(c2ccc(C(C)(C)CC(C)(C)C)cc2)C=C1.
What is the InChIKey of 2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene?
The InChIKey is NDPWCBHCFVCIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44/c1-26(2,3)20-28(7,8)24-13-11-12-22(14-17-24)23-15-18-25(19-16-23)29(9,10)21-27(4,5)6/h12-19H,11,20-21H2,1-10H3.
What are the key properties of 2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene?
2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene has a molecular weight of 392.67 g/mol, XLogP of 9.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4-trimethylpentan-2-yl)-5-[4-(2,4,4-trimethylpentan-2-yl)phenyl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 143216881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).