bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane

C55H92 — CID 162282617

IUPACbis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane
SMILESC1CCC2CCCC2C1.C1CCC2CCCC2C1.CC.CC(C)C.CC(C)C.CC(C)C.CCC.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/2C10H8.2C9H16.3C4H10.C3H8.C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-5-9-7-3-6-8(9)4-1;3*1-4(2)3;1-3-2;1-2/h2*1-8H;2*8-9H,1-7H2;3*4H,1-3H3;3H2,1-2H3;1-2H3
InChIKeyJSHZPFONEZFXKP-UHFFFAOYSA-N
MW753.34 g/mol
LogP19.06
Rot. Bonds

About bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane

bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane (PubChem CID 162282617) has the molecular formula C55H92 and a molecular weight of 753.34 g/mol. Its IUPAC name is bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane.

Molecular Properties

Compound Namebis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane
PubChem CID162282617
Molecular FormulaC55H92
Molecular Weight753.34 g/mol
Exact Mass752.72
IUPAC Namebis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane
SMILESC1CCC2CCCC2C1.C1CCC2CCCC2C1.CC.CC(C)C.CC(C)C.CC(C)C.CCC.c1ccc2ccccc2c1.c1ccc2ccccc2c1
InChIInChI=1S/2C10H8.2C9H16.3C4H10.C3H8.C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-5-9-7-3-6-8(9)4-1;3*1-4(2)3;1-3-2;1-2/h2*1-8H;2*8-9H,1-7H2;3*4H,1-3H3;3H2,1-2H3;1-2H3
InChIKeyJSHZPFONEZFXKP-UHFFFAOYSA-N
XLogP19.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.34
LogP ≤ 519.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indene;naphthalene
CID 159909847
ethane;naphthalene;propane
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bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);tetrakis(1,2,3,3a,4,5,6,6a-octahydropentalene);hexakis(2-methylpropane)
CID 161375940
benzene;bis(1,1'-biphenyl);ethane;octakis(2-methylpropane);naphthalene;propane
CID 158347647
benzene;tris(cyclohexane);ethane;methane;naphthalene;propane
CID 162093346
benzene;ethane;bis(2-methylpropane);naphthalene
CID 159562136
butane;ethane;naphthalene
CID 91347234
anthracene;2-methylpropane
CID 142471530
butane;ethane;naphthalene
CID 91209744
butane;ethane;naphthalene
CID 54028407
ethane;naphthalene
CID 144512894
bis(dimethyldiazene);ethane;naphthalene;propane
CID 162213111

Frequently Asked Questions

What is the IUPAC name of bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane?
The IUPAC name of bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane (CID 162282617) is bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane.
What is the SMILES notation for bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane?
The canonical SMILES for bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane is C1CCC2CCCC2C1.C1CCC2CCCC2C1.CC.CC(C)C.CC(C)C.CC(C)C.CCC.c1ccc2ccccc2c1.c1ccc2ccccc2c1.
What is the InChIKey of bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane?
The InChIKey is JSHZPFONEZFXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8.2C9H16.3C4H10.C3H8.C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-5-9-7-3-6-8(9)4-1;3*1-4(2)3;1-3-2;1-2/h2*1-8H;2*8-9H,1-7H2;3*4H,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane?
bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane has a molecular weight of 753.34 g/mol, XLogP of 19.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane is sourced from PubChem (CID 162282617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).