2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene

C35H64 — CID 59582264

IUPAC2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCCCCC(CCCC)(C1CCCC1)C1C2CC(C(C)(C)C)CCC2C2CCC(C(C)(C)C)CC21
InChIInChI=1S/C35H64/c1-9-11-21-35(22-12-10-2,25-15-13-14-16-25)32-30-23-26(33(3,4)5)17-19-28(30)29-20-18-27(24-31(29)32)34(6,7)8/h25-32H,9-24H2,1-8H3
InChIKeyIIKFUBXBRFMWCF-UHFFFAOYSA-N
MW484.90 g/mol
LogP11.33
Rot. Bonds8

About 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene

2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (PubChem CID 59582264) has the molecular formula C35H64 and a molecular weight of 484.90 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
PubChem CID59582264
Molecular FormulaC35H64
Molecular Weight484.90 g/mol
Exact Mass484.50
IUPAC Name2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
SMILESCCCCC(CCCC)(C1CCCC1)C1C2CC(C(C)(C)C)CCC2C2CCC(C(C)(C)C)CC21
InChIInChI=1S/C35H64/c1-9-11-21-35(22-12-10-2,25-15-13-14-16-25)32-30-23-26(33(3,4)5)17-19-28(30)29-20-18-27(24-31(29)32)34(6,7)8/h25-32H,9-24H2,1-8H3
InChIKeyIIKFUBXBRFMWCF-UHFFFAOYSA-N
XLogP11.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.90
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The IUPAC name of 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene (CID 59582264) is 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The canonical SMILES for 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is CCCCC(CCCC)(C1CCCC1)C1C2CC(C(C)(C)C)CCC2C2CCC(C(C)(C)C)CC21.
What is the InChIKey of 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
The InChIKey is IIKFUBXBRFMWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64/c1-9-11-21-35(22-12-10-2,25-15-13-14-16-25)32-30-23-26(33(3,4)5)17-19-28(30)29-20-18-27(24-31(29)32)34(6,7)8/h25-32H,9-24H2,1-8H3.
What are the key properties of 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene?
2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene has a molecular weight of 484.90 g/mol, XLogP of 11.33, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-(5-cyclopentylnonan-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene is sourced from PubChem (CID 59582264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).