2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene

C27H44 — CID 22117989

IUPAC2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=C(CC2=C(C(C)(C)C)C=C(C(C)(C)C)C2)C1
InChIInChI=1S/C27H44/c1-24(2,3)20-14-18(22(16-20)26(7,8)9)13-19-15-21(25(4,5)6)17-23(19)27(10,11)12/h16-17H,13-15H2,1-12H3
InChIKeyCTGWLOZFCHNQLU-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.81
Rot. Bonds2

About 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene

2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene (PubChem CID 22117989) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene.

Molecular Properties

Compound Name2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene
PubChem CID22117989
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene
SMILESCC(C)(C)C1=CC(C(C)(C)C)=C(CC2=C(C(C)(C)C)C=C(C(C)(C)C)C2)C1
InChIInChI=1S/C27H44/c1-24(2,3)20-14-18(22(16-20)26(7,8)9)13-19-15-21(25(4,5)6)17-23(19)27(10,11)12/h16-17H,13-15H2,1-12H3
InChIKeyCTGWLOZFCHNQLU-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene?
The IUPAC name of 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene (CID 22117989) is 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene.
What is the SMILES notation for 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene?
The canonical SMILES for 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene is CC(C)(C)C1=CC(C(C)(C)C)=C(CC2=C(C(C)(C)C)C=C(C(C)(C)C)C2)C1.
What is the InChIKey of 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene?
The InChIKey is CTGWLOZFCHNQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44/c1-24(2,3)20-14-18(22(16-20)26(7,8)9)13-19-15-21(25(4,5)6)17-23(19)27(10,11)12/h16-17H,13-15H2,1-12H3.
What are the key properties of 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene?
2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene has a molecular weight of 368.65 g/mol, XLogP of 8.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-[(2,4-ditert-butylcyclopenta-1,3-dien-1-yl)methyl]cyclopenta-1,3-diene is sourced from PubChem (CID 22117989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).