33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane

C87H172 — CID 58067974

IUPAC33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane
SMILESCCCCCCCC1CCCCC(CCC)CCC(CC)CCCCCCCCCCCCCC(CC)CCCCCCC(CCCC)CCC2CCCCCCC(CCC(CC)CCC(CCC)CCCCCCCCCC(CCCC)CC2)CC1
InChIInChI=1S/C87H172/c1-9-17-20-31-43-61-85-65-50-49-64-82(52-13-5)69-66-79(15-7)57-41-33-28-25-23-21-22-24-27-32-40-55-78(14-6)56-42-36-37-46-60-84(54-19-11-3)73-76-87-63-48-39-38-47-62-86(77-74-85)71-68-80(16-8)67-70-81(51-12-4)58-44-34-29-26-30-35-45-59-83(72-75-87)53-18-10-2/h78-87H,9-77H2,1-8H3
InChIKeyBJWYMKACZZZWMA-UHFFFAOYSA-N
MW1218.33 g/mol
LogP32.25
Rot. Bonds19

About 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane

33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane (PubChem CID 58067974) has the molecular formula C87H172 and a molecular weight of 1218.33 g/mol. Its IUPAC name is 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane.

Molecular Properties

Compound Name33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane
PubChem CID58067974
Molecular FormulaC87H172
Molecular Weight1218.33 g/mol
Exact Mass1217.35
IUPAC Name33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane
SMILESCCCCCCCC1CCCCC(CCC)CCC(CC)CCCCCCCCCCCCCC(CC)CCCCCCC(CCCC)CCC2CCCCCCC(CCC(CC)CCC(CCC)CCCCCCCCCC(CCCC)CC2)CC1
InChIInChI=1S/C87H172/c1-9-17-20-31-43-61-85-65-50-49-64-82(52-13-5)69-66-79(15-7)57-41-33-28-25-23-21-22-24-27-32-40-55-78(14-6)56-42-36-37-46-60-84(54-19-11-3)73-76-87-63-48-39-38-47-62-86(77-74-85)71-68-80(16-8)67-70-81(51-12-4)58-44-34-29-26-30-35-45-59-83(72-75-87)53-18-10-2/h78-87H,9-77H2,1-8H3
InChIKeyBJWYMKACZZZWMA-UHFFFAOYSA-N
XLogP32.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.33
LogP ≤ 532.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane with MolForge

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Related Compounds

1-butyl-4-propylcyclononane
CID 123467552
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
1-ethyl-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexane
CID 14227509
azane;heptylcyclohexane
CID 121434222
1-butyl-4-(2-cyclopentylethyl)cyclohexane
CID 157379859
1-butyl-4-ethylcyclohexane;methane
CID 145295190
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
1,4-dihexylcyclohexane
CID 22947938

Frequently Asked Questions

What is the IUPAC name of 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane?
The IUPAC name of 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane (CID 58067974) is 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane.
What is the SMILES notation for 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane?
The canonical SMILES for 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane is CCCCCCCC1CCCCC(CCC)CCC(CC)CCCCCCCCCCCCCC(CC)CCCCCCC(CCCC)CCC2CCCCCCC(CCC(CC)CCC(CCC)CCCCCCCCCC(CCCC)CC2)CC1.
What is the InChIKey of 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane?
The InChIKey is BJWYMKACZZZWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H172/c1-9-17-20-31-43-61-85-65-50-49-64-82(52-13-5)69-66-79(15-7)57-41-33-28-25-23-21-22-24-27-32-40-55-78(14-6)56-42-36-37-46-60-84(54-19-11-3)73-76-87-63-48-39-38-47-62-86(77-74-85)71-68-80(16-8)67-70-81(51-12-4)58-44-34-29-26-30-35-45-59-83(72-75-87)53-18-10-2/h78-87H,9-77H2,1-8H3.
What are the key properties of 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane?
33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane has a molecular weight of 1218.33 g/mol, XLogP of 32.25, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 33,39-dibutyl-12,26,52-triethyl-4-heptyl-9,49-dipropylbicyclo[34.18.6]hexacontane is sourced from PubChem (CID 58067974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).