bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane

C49H62OS — CID 134482602

IUPACbis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane
SMILESCC(C)(C)OCCCCCCS(C)(C1c2ccccc2-c2ccc(CC3CCCC3)cc21)C1c2ccccc2-c2ccc(CC3CCCC3)cc21
InChIInChI=1S/C49H62OS/c1-49(2,3)50-29-15-5-6-16-30-51(4,47-43-23-13-11-21-39(43)41-27-25-37(33-45(41)47)31-35-17-7-8-18-35)48-44-24-14-12-22-40(44)42-28-26-38(34-46(42)48)32-36-19-9-10-20-36/h11-14,21-28,33-36,47-48H,5-10,15-20,29-32H2,1-4H3
InChIKeyGSHCETYZWLQCMO-UHFFFAOYSA-N
MW699.10 g/mol
LogP13.80
Rot. Bonds13

About bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane

bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane (PubChem CID 134482602) has the molecular formula C49H62OS and a molecular weight of 699.10 g/mol. Its IUPAC name is bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane.

Molecular Properties

Compound Namebis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane
PubChem CID134482602
Molecular FormulaC49H62OS
Molecular Weight699.10 g/mol
Exact Mass698.45
IUPAC Namebis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane
SMILESCC(C)(C)OCCCCCCS(C)(C1c2ccccc2-c2ccc(CC3CCCC3)cc21)C1c2ccccc2-c2ccc(CC3CCCC3)cc21
InChIInChI=1S/C49H62OS/c1-49(2,3)50-29-15-5-6-16-30-51(4,47-43-23-13-11-21-39(43)41-27-25-37(33-45(41)47)31-35-17-7-8-18-35)48-44-24-14-12-22-40(44)42-28-26-38(34-46(42)48)32-36-19-9-10-20-36/h11-14,21-28,33-36,47-48H,5-10,15-20,29-32H2,1-4H3
InChIKeyGSHCETYZWLQCMO-UHFFFAOYSA-N
XLogP13.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.10
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane?
The IUPAC name of bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane (CID 134482602) is bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane.
What is the SMILES notation for bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane?
The canonical SMILES for bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane is CC(C)(C)OCCCCCCS(C)(C1c2ccccc2-c2ccc(CC3CCCC3)cc21)C1c2ccccc2-c2ccc(CC3CCCC3)cc21.
What is the InChIKey of bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane?
The InChIKey is GSHCETYZWLQCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62OS/c1-49(2,3)50-29-15-5-6-16-30-51(4,47-43-23-13-11-21-39(43)41-27-25-37(33-45(41)47)31-35-17-7-8-18-35)48-44-24-14-12-22-40(44)42-28-26-38(34-46(42)48)32-36-19-9-10-20-36/h11-14,21-28,33-36,47-48H,5-10,15-20,29-32H2,1-4H3.
What are the key properties of bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane?
bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane has a molecular weight of 699.10 g/mol, XLogP of 13.80, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(cyclopentylmethyl)-9H-fluoren-9-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane is sourced from PubChem (CID 134482602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).