2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene

C25H36 — CID 163910828

IUPAC2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene
SMILESCC(C)(C)C1=CC(C)(C)C2C(=C1)C(C)(C)c1cc(C(C)(C)C)ccc12
InChIInChI=1S/C25H36/c1-22(2,3)16-11-12-18-19(13-16)25(9,10)20-14-17(23(4,5)6)15-24(7,8)21(18)20/h11-15,21H,1-10H3
InChIKeyQRXUYBCHLGZMHB-UHFFFAOYSA-N
MW336.56 g/mol
LogP7.30
Rot. Bonds

About 2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene

2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene (PubChem CID 163910828) has the molecular formula C25H36 and a molecular weight of 336.56 g/mol. Its IUPAC name is 2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene
PubChem CID163910828
Molecular FormulaC25H36
Molecular Weight336.56 g/mol
Exact Mass336.28
IUPAC Name2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene
SMILESCC(C)(C)C1=CC(C)(C)C2C(=C1)C(C)(C)c1cc(C(C)(C)C)ccc12
InChIInChI=1S/C25H36/c1-22(2,3)16-11-12-18-19(13-16)25(9,10)20-14-17(23(4,5)6)15-24(7,8)21(18)20/h11-15,21H,1-10H3
InChIKeyQRXUYBCHLGZMHB-UHFFFAOYSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene
CID 90865842
3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;titanium(2+);dichloride
CID 173131613
3,6-ditert-butyl-9-(5-tert-butyl-1,3,3-trimethyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride
CID 173132947
1,4,6-tritert-butyl-9,9-dimethylfluorene
CID 168803063
3,6-ditert-butyl-9-[1-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)cyclohexyl]-9H-fluorene
CID 91329096
3,6-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene
CID 91222514
1-bromo-6-tert-butyl-3,3-dimethyl-1,2-dihydroindene
CID 79838157
3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride
CID 173132553
2,7-ditert-butyl-9-[5-tert-butyl-3-methyl-1,3-bis(4-methylphenyl)-2,6a-dihydropentalen-1-yl]-9H-fluorene
CID 91093783
2,7-ditert-butyl-9,9-dimethyl-4a,9a-dihydrothioxanthen-4-amine
CID 144876081
7-tert-butyl-1,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 64686570
2-tert-butyl-7-[4-[9,9-dimethyl-7-(3-phenylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58881044

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene?
The IUPAC name of 2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene (CID 163910828) is 2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene?
The canonical SMILES for 2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene is CC(C)(C)C1=CC(C)(C)C2C(=C1)C(C)(C)c1cc(C(C)(C)C)ccc12.
What is the InChIKey of 2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene?
The InChIKey is QRXUYBCHLGZMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36/c1-22(2,3)16-11-12-18-19(13-16)25(9,10)20-14-17(23(4,5)6)15-24(7,8)21(18)20/h11-15,21H,1-10H3.
What are the key properties of 2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene?
2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene has a molecular weight of 336.56 g/mol, XLogP of 7.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-4,4,9,9-tetramethyl-4aH-fluorene is sourced from PubChem (CID 163910828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).