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

C51H54OS — CID 134482603

IUPACbis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane
SMILESCC(C)(C)OCCCCCCS(C)(C1c2ccccc2-c2ccc(Cc3ccccc3)cc21)C1c2ccccc2-c2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C51H54OS/c1-51(2,3)52-31-17-5-6-18-32-53(4,49-45-25-15-13-23-41(45)43-29-27-39(35-47(43)49)33-37-19-9-7-10-20-37)50-46-26-16-14-24-42(46)44-30-28-40(36-48(44)50)34-38-21-11-8-12-22-38/h7-16,19-30,35-36,49-50H,5-6,17-18,31-34H2,1-4H3
InChIKeyMOZGZHLVNDXBHE-UHFFFAOYSA-N
MW715.06 g/mol
LogP13.52
Rot. Bonds13

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

bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane (PubChem CID 134482603) has the molecular formula C51H54OS and a molecular weight of 715.06 g/mol. Its IUPAC name is bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane.

Molecular Properties

Compound Namebis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane
PubChem CID134482603
Molecular FormulaC51H54OS
Molecular Weight715.06 g/mol
Exact Mass714.39
IUPAC Namebis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane
SMILESCC(C)(C)OCCCCCCS(C)(C1c2ccccc2-c2ccc(Cc3ccccc3)cc21)C1c2ccccc2-c2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C51H54OS/c1-51(2,3)52-31-17-5-6-18-32-53(4,49-45-25-15-13-23-41(45)43-29-27-39(35-47(43)49)33-37-19-9-7-10-20-37)50-46-26-16-14-24-42(46)44-30-28-40(36-48(44)50)34-38-21-11-8-12-22-38/h7-16,19-30,35-36,49-50H,5-6,17-18,31-34H2,1-4H3
InChIKeyMOZGZHLVNDXBHE-UHFFFAOYSA-N
XLogP13.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.06
LogP ≤ 513.52
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-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane?
The IUPAC name of bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane (CID 134482603) is bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane.
What is the SMILES notation for bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane?
The canonical SMILES for bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane is CC(C)(C)OCCCCCCS(C)(C1c2ccccc2-c2ccc(Cc3ccccc3)cc21)C1c2ccccc2-c2ccc(Cc3ccccc3)cc21.
What is the InChIKey of bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane?
The InChIKey is MOZGZHLVNDXBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54OS/c1-51(2,3)52-31-17-5-6-18-32-53(4,49-45-25-15-13-23-41(45)43-29-27-39(35-47(43)49)33-37-19-9-7-10-20-37)50-46-26-16-14-24-42(46)44-30-28-40(36-48(44)50)34-38-21-11-8-12-22-38/h7-16,19-30,35-36,49-50H,5-6,17-18,31-34H2,1-4H3.
What are the key properties of bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane?
bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane has a molecular weight of 715.06 g/mol, XLogP of 13.52, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-benzyl-9H-fluoren-9-yl)-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]-λ4-sulfane is sourced from PubChem (CID 134482603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).