bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane

C81H125O15S5-5 — CID 158207148

IUPACbis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane
SMILESCC.CC.CCC(C)C.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(CC(C)C[C@@H](C)c1ccccc1)c1ccccc1.CCC(CC(C[C@H](C)c1ccccc1)c1ccccc1)c1ccccc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C26H30.C21H28.2C10H14.C5H12.2C2H6.5CH4O3S/c1-3-22(24-15-9-5-10-16-24)20-26(25-17-11-6-12-18-25)19-21(2)23-13-7-4-8-14-23;1-4-19(21-13-9-6-10-14-21)16-17(2)15-18(3)20-11-7-5-8-12-20;2*1-3-9(2)10-7-5-4-6-8-10;1-4-5(2)3;2*1-2;5*1-5(2,3)4/h4-18,21-22,26H,3,19-20H2,1-2H3;5-14,17-19H,4,15-16H2,1-3H3;2*4-9H,3H2,1-2H3;5H,4H2,1-3H3;2*1-2H3;5*1H3,(H,2,3,4)/p-5/t21-,22?,26?;17?,18-,19?;;;;;;;;;;/m01........../s1
InChIKeySUFKHJBBOPVTJR-AIMIYRHTSA-I
MW1499.21 g/mol
LogP20.26
Rot. Bonds20

About bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane

bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane (PubChem CID 158207148) has the molecular formula C81H125O15S5-5 and a molecular weight of 1499.21 g/mol. Its IUPAC name is bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane.

Molecular Properties

Compound Namebis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane
PubChem CID158207148
Molecular FormulaC81H125O15S5-5
Molecular Weight1499.21 g/mol
Exact Mass1497.76
IUPAC Namebis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane
SMILESCC.CC.CCC(C)C.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(CC(C)C[C@@H](C)c1ccccc1)c1ccccc1.CCC(CC(C[C@H](C)c1ccccc1)c1ccccc1)c1ccccc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C26H30.C21H28.2C10H14.C5H12.2C2H6.5CH4O3S/c1-3-22(24-15-9-5-10-16-24)20-26(25-17-11-6-12-18-25)19-21(2)23-13-7-4-8-14-23;1-4-19(21-13-9-6-10-14-21)16-17(2)15-18(3)20-11-7-5-8-12-20;2*1-3-9(2)10-7-5-4-6-8-10;1-4-5(2)3;2*1-2;5*1-5(2,3)4/h4-18,21-22,26H,3,19-20H2,1-2H3;5-14,17-19H,4,15-16H2,1-3H3;2*4-9H,3H2,1-2H3;5H,4H2,1-3H3;2*1-2H3;5*1H3,(H,2,3,4)/p-5/t21-,22?,26?;17?,18-,19?;;;;;;;;;;/m01........../s1
InChIKeySUFKHJBBOPVTJR-AIMIYRHTSA-I
XLogP20.26
TPSA286.00 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.21
LogP ≤ 520.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane with MolForge

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Related Compounds

magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate
CID 172972808
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
4-[4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecakis(4-sulfonatophenyl)dotriacontan-2-yl]benzenesulfonate
CID 170529004
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366
1-bromo-4-[1-[2-(4-butan-2-ylphenyl)propyl]-3-phenylpentyl]benzene
CID 154824840
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
4-(2,6-diphenyloctan-4-yl)pyridine;methane
CID 157478380
1-(2,6-diphenyloctan-4-yl)-4-(3,6-diphenyloctan-4-yl)benzene
CID 143858458
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
(6-methyl-4-phenylheptan-2-yl)benzene
CID 174190180
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
1-(3,7-diphenylnonan-5-yl)-4-[7-phenyl-1-(2-phenylbutyl)-5-[4-(3-phenylbutyl)phenyl]-3-[4-(2,4,8,10-tetraphenyldodecan-6-yl)phenyl]octyl]benzene
CID 59289101

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane?
The IUPAC name of bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane (CID 158207148) is bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane.
What is the SMILES notation for bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane?
The canonical SMILES for bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane is CC.CC.CCC(C)C.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(CC(C)C[C@@H](C)c1ccccc1)c1ccccc1.CCC(CC(C[C@H](C)c1ccccc1)c1ccccc1)c1ccccc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].
What is the InChIKey of bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane?
The InChIKey is SUFKHJBBOPVTJR-AIMIYRHTSA-I. The full InChI is InChI=1S/C26H30.C21H28.2C10H14.C5H12.2C2H6.5CH4O3S/c1-3-22(24-15-9-5-10-16-24)20-26(25-17-11-6-12-18-25)19-21(2)23-13-7-4-8-14-23;1-4-19(21-13-9-6-10-14-21)16-17(2)15-18(3)20-11-7-5-8-12-20;2*1-3-9(2)10-7-5-4-6-8-10;1-4-5(2)3;2*1-2;5*1-5(2,3)4/h4-18,21-22,26H,3,19-20H2,1-2H3;5-14,17-19H,4,15-16H2,1-3H3;2*4-9H,3H2,1-2H3;5H,4H2,1-3H3;2*1-2H3;5*1H3,(H,2,3,4)/p-5/t21-,22?,26?;17?,18-,19?;;;;;;;;;;/m01........../s1.
What are the key properties of bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane?
bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane has a molecular weight of 1499.21 g/mol, XLogP of 20.26, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane is sourced from PubChem (CID 158207148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).