9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane

C51H96 — CID 143566495

IUPAC9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane
SMILESC.CC.CCCCCC1CCC2C(C1)C(CCC(CCC)C1CCCC1CCCCC)C1CCC(C(C)CC)CC1C2C1CCC2CCCC2C1
InChIInChI=1S/C48H86.C2H6.CH4/c1-6-10-12-17-35-23-28-45-46(31-35)43(29-26-37(16-8-3)42-22-15-20-38(42)18-13-11-7-2)44-30-27-39(34(5)9-4)33-47(44)48(45)41-25-24-36-19-14-21-40(36)32-41;1-2;/h34-48H,6-33H2,1-5H3;1-2H3;1H4
InChIKeyHYQVLRXSUSTDTN-UHFFFAOYSA-N
MW709.33 g/mol
LogP17.00
Rot. Bonds17

About 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane

9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane (PubChem CID 143566495) has the molecular formula C51H96 and a molecular weight of 709.33 g/mol. Its IUPAC name is 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane.

Molecular Properties

Compound Name9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane
PubChem CID143566495
Molecular FormulaC51H96
Molecular Weight709.33 g/mol
Exact Mass708.75
IUPAC Name9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane
SMILESC.CC.CCCCCC1CCC2C(C1)C(CCC(CCC)C1CCCC1CCCCC)C1CCC(C(C)CC)CC1C2C1CCC2CCCC2C1
InChIInChI=1S/C48H86.C2H6.CH4/c1-6-10-12-17-35-23-28-45-46(31-35)43(29-26-37(16-8-3)42-22-15-20-38(42)18-13-11-7-2)44-30-27-39(34(5)9-4)33-47(44)48(45)41-25-24-36-19-14-21-40(36)32-41;1-2;/h34-48H,6-33H2,1-5H3;1-2H3;1H4
InChIKeyHYQVLRXSUSTDTN-UHFFFAOYSA-N
XLogP17.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.33
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane with MolForge

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Related Compounds

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3-[4-(4-butan-2-yl-3-cyclobutylcyclohexyl)butyl]-1,4-dimethylpyrrolidine
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trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
6-butan-2-yl-1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
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cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
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3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
CID 58552594
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2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 13412906
1-butan-2-yl-3-propylcyclopentane
CID 123336585
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022

Frequently Asked Questions

What is the IUPAC name of 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane?
The IUPAC name of 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane (CID 143566495) is 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane.
What is the SMILES notation for 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane?
The canonical SMILES for 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane is C.CC.CCCCCC1CCC2C(C1)C(CCC(CCC)C1CCCC1CCCCC)C1CCC(C(C)CC)CC1C2C1CCC2CCCC2C1.
What is the InChIKey of 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane?
The InChIKey is HYQVLRXSUSTDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86.C2H6.CH4/c1-6-10-12-17-35-23-28-45-46(31-35)43(29-26-37(16-8-3)42-22-15-20-38(42)18-13-11-7-2)44-30-27-39(34(5)9-4)33-47(44)48(45)41-25-24-36-19-14-21-40(36)32-41;1-2;/h34-48H,6-33H2,1-5H3;1-2H3;1H4.
What are the key properties of 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane?
9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane has a molecular weight of 709.33 g/mol, XLogP of 17.00, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2-butan-2-yl-6-pentyl-10-[3-(2-pentylcyclopentyl)hexyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene;ethane;methane is sourced from PubChem (CID 143566495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).