3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene

C34H46 — CID 131725126

IUPAC3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene
SMILESCCC(C)(C)C1=CC(C(C)(C)c2cc(C(C)(C)C)cc3c2Cc2ccc(C(C)(C)C)cc2-3)C=C1
InChIInChI=1S/C34H46/c1-12-33(8,9)24-15-16-25(18-24)34(10,11)30-21-26(32(5,6)7)20-28-27-19-23(31(2,3)4)14-13-22(27)17-29(28)30/h13-16,18-21,25H,12,17H2,1-11H3
InChIKeyVYMCJCYIRZFIPY-UHFFFAOYSA-N
MW454.74 g/mol
LogP9.68
Rot. Bonds4

About 3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene

3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene (PubChem CID 131725126) has the molecular formula C34H46 and a molecular weight of 454.74 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene
PubChem CID131725126
Molecular FormulaC34H46
Molecular Weight454.74 g/mol
Exact Mass454.36
IUPAC Name3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene
SMILESCCC(C)(C)C1=CC(C(C)(C)c2cc(C(C)(C)C)cc3c2Cc2ccc(C(C)(C)C)cc2-3)C=C1
InChIInChI=1S/C34H46/c1-12-33(8,9)24-15-16-25(18-24)34(10,11)30-21-26(32(5,6)7)20-28-27-19-23(31(2,3)4)14-13-22(27)17-29(28)30/h13-16,18-21,25H,12,17H2,1-11H3
InChIKeyVYMCJCYIRZFIPY-UHFFFAOYSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 140870415
1-bromo-3,6-ditert-butyl-9H-fluorene
CID 152720081
3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene
CID 158139554
1,3-ditert-butyl-9H-fluorene
CID 175163483
1-[2-(3-methylcyclopenta-2,4-dien-1-yl)propan-2-yl]-9H-fluorene
CID 139709795
bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);bis(propan-2-ylidenezirconium(2+));dichloride
CID 22327813
3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene
CID 151934582
2-[[1-[(3,6-ditert-butyl-9H-fluoren-1-yl)-diphenylmethyl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane
CID 155595892
CID 23078665
CID 23078665
2,6-ditert-butyl-9H-fluorene;dichlorotitanium
CID 174369876
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
3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene
CID 172998747

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene (CID 131725126) is 3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene is CCC(C)(C)C1=CC(C(C)(C)c2cc(C(C)(C)C)cc3c2Cc2ccc(C(C)(C)C)cc2-3)C=C1.
What is the InChIKey of 3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene?
The InChIKey is VYMCJCYIRZFIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46/c1-12-33(8,9)24-15-16-25(18-24)34(10,11)30-21-26(32(5,6)7)20-28-27-19-23(31(2,3)4)14-13-22(27)17-29(28)30/h13-16,18-21,25H,12,17H2,1-11H3.
What are the key properties of 3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene?
3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene has a molecular weight of 454.74 g/mol, XLogP of 9.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene is sourced from PubChem (CID 131725126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).