1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane

C32H71BrO12Si8 — CID 138805694

IUPAC1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
SMILESCC(C)C[Si]12O[Si]3(CCCCBr)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1
InChIInChI=1S/C32H71BrO12Si8/c1-26(2)19-47-34-46(18-16-15-17-33)35-48(20-27(3)4)39-50(37-47,22-29(7)8)43-53(25-32(13)14)44-51(38-47,23-30(9)10)40-49(36-46,21-28(5)6)42-52(41-48,45-53)24-31(11)12/h26-32H,15-25H2,1-14H3
InChIKeyZSHSCGASBSZSCF-UHFFFAOYSA-N
MW952.50 g/mol
LogP9.53
Rot. Bonds18

About 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane

1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane (PubChem CID 138805694) has the molecular formula C32H71BrO12Si8 and a molecular weight of 952.50 g/mol. Its IUPAC name is 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane.

Molecular Properties

Compound Name1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
PubChem CID138805694
Molecular FormulaC32H71BrO12Si8
Molecular Weight952.50 g/mol
Exact Mass950.23
IUPAC Name1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
SMILESCC(C)C[Si]12O[Si]3(CCCCBr)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1
InChIInChI=1S/C32H71BrO12Si8/c1-26(2)19-47-34-46(18-16-15-17-33)35-48(20-27(3)4)39-50(37-47,22-29(7)8)43-53(25-32(13)14)44-51(38-47,23-30(9)10)40-49(36-46,21-28(5)6)42-52(41-48,45-53)24-31(11)12/h26-32H,15-25H2,1-14H3
InChIKeyZSHSCGASBSZSCF-UHFFFAOYSA-N
XLogP9.53
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.50
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The IUPAC name of 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane (CID 138805694) is 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane.
What is the SMILES notation for 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The canonical SMILES for 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane is CC(C)C[Si]12O[Si]3(CCCCBr)O[Si]4(CC(C)C)O[Si](CC(C)C)(O1)O[Si]1(CC(C)C)O[Si](CC(C)C)(O2)O[Si](CC(C)C)(O3)O[Si](CC(C)C)(O4)O1.
What is the InChIKey of 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The InChIKey is ZSHSCGASBSZSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H71BrO12Si8/c1-26(2)19-47-34-46(18-16-15-17-33)35-48(20-27(3)4)39-50(37-47,22-29(7)8)43-53(25-32(13)14)44-51(38-47,23-30(9)10)40-49(36-46,21-28(5)6)42-52(41-48,45-53)24-31(11)12/h26-32H,15-25H2,1-14H3.
What are the key properties of 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane has a molecular weight of 952.50 g/mol, XLogP of 9.53, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane is sourced from PubChem (CID 138805694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).