3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene

C39H46 — CID 172856596

IUPAC3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene
SMILESCC1=CC(C(C)(C)C)=CC1c1cc(C(C)(C)C)cc2c1Cc1ccc(C(C)(C)C=CCc3ccccc3)cc1-2
InChIInChI=1S/C39H46/c1-26-20-30(37(2,3)4)23-32(26)35-24-31(38(5,6)7)25-36-33-22-29(18-17-28(33)21-34(35)36)39(8,9)19-13-16-27-14-11-10-12-15-27/h10-15,17-20,22-25,32H,16,21H2,1-9H3
InChIKeyYUDAVHCODJUSGX-UHFFFAOYSA-N
MW514.80 g/mol
LogP10.65
Rot. Bonds5

About 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene

3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene (PubChem CID 172856596) has the molecular formula C39H46 and a molecular weight of 514.80 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene.

Molecular Properties

Compound Name3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene
PubChem CID172856596
Molecular FormulaC39H46
Molecular Weight514.80 g/mol
Exact Mass514.36
IUPAC Name3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene
SMILESCC1=CC(C(C)(C)C)=CC1c1cc(C(C)(C)C)cc2c1Cc1ccc(C(C)(C)C=CCc3ccccc3)cc1-2
InChIInChI=1S/C39H46/c1-26-20-30(37(2,3)4)23-32(26)35-24-31(38(5,6)7)25-36-33-22-29(18-17-28(33)21-34(35)36)39(8,9)19-13-16-27-14-11-10-12-15-27/h10-15,17-20,22-25,32H,16,21H2,1-9H3
InChIKeyYUDAVHCODJUSGX-UHFFFAOYSA-N
XLogP10.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene with MolForge

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

Launch Full Analysis

Related Compounds

3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene
CID 172998747
2,7-ditert-butyl-3-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene
CID 154433757
3,6-ditert-butyl-2-(2,4-dimethylcyclopenta-2,4-dien-1-yl)-9H-fluorene
CID 158950739
3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene
CID 157279326
1-bromo-3,6-ditert-butyl-9H-fluorene
CID 152720081
3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene
CID 131725126
3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene
CID 151934582
1-[2-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-9H-fluorene
CID 131725120
1-methoxy-4-[(E)-2-methyl-5-(3-phenoxyphenyl)pent-3-en-2-yl]benzene
CID 13490178
1-tert-butyl-4-(3-phenylprop-1-enyl)benzene
CID 71390379
1,3-ditert-butyl-9H-fluorene
CID 175163483
2-tert-butylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+)
CID 140511495

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene?
The IUPAC name of 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene (CID 172856596) is 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene.
What is the SMILES notation for 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene?
The canonical SMILES for 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene is CC1=CC(C(C)(C)C)=CC1c1cc(C(C)(C)C)cc2c1Cc1ccc(C(C)(C)C=CCc3ccccc3)cc1-2.
What is the InChIKey of 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene?
The InChIKey is YUDAVHCODJUSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46/c1-26-20-30(37(2,3)4)23-32(26)35-24-31(38(5,6)7)25-36-33-22-29(18-17-28(33)21-34(35)36)39(8,9)19-13-16-27-14-11-10-12-15-27/h10-15,17-20,22-25,32H,16,21H2,1-9H3.
What are the key properties of 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene?
3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene has a molecular weight of 514.80 g/mol, XLogP of 10.65, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-tert-butyl-2-methylcyclopenta-2,4-dien-1-yl)-6-(2-methyl-5-phenylpent-3-en-2-yl)-9H-fluorene is sourced from PubChem (CID 172856596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).