3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene

C35H46 — CID 90865842

IUPAC3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene
SMILESCC(C)(C)C1=CC2C(=C1)C(C)(C)CC2C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C35H46/c1-32(2,3)21-12-14-24-26(16-21)27-17-22(33(4,5)6)13-15-25(27)31(24)29-20-35(10,11)30-19-23(18-28(29)30)34(7,8)9/h12-19,28-29,31H,20H2,1-11H3
InChIKeyRGBLWSRVSXFKMN-UHFFFAOYSA-N
MW466.75 g/mol
LogP9.97
Rot. Bonds1

About 3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene

3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene (PubChem CID 90865842) has the molecular formula C35H46 and a molecular weight of 466.75 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene
PubChem CID90865842
Molecular FormulaC35H46
Molecular Weight466.75 g/mol
Exact Mass466.36
IUPAC Name3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene
SMILESCC(C)(C)C1=CC2C(=C1)C(C)(C)CC2C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C35H46/c1-32(2,3)21-12-14-24-26(16-21)27-17-22(33(4,5)6)13-15-25(27)31(24)29-20-35(10,11)30-19-23(18-28(29)30)34(7,8)9/h12-19,28-29,31H,20H2,1-11H3
InChIKeyRGBLWSRVSXFKMN-UHFFFAOYSA-N
XLogP9.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene (CID 90865842) is 3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene is CC(C)(C)C1=CC2C(=C1)C(C)(C)CC2C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene?
The InChIKey is RGBLWSRVSXFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46/c1-32(2,3)21-12-14-24-26(16-21)27-17-22(33(4,5)6)13-15-25(27)31(24)29-20-35(10,11)30-19-23(18-28(29)30)34(7,8)9/h12-19,28-29,31H,20H2,1-11H3.
What are the key properties of 3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene?
3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene has a molecular weight of 466.75 g/mol, XLogP of 9.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-(5-tert-butyl-3,3-dimethyl-2,6a-dihydro-1H-pentalen-1-yl)-9H-fluorene is sourced from PubChem (CID 90865842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).