(1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane

C60H104O16Si12 — CID 139119901

IUPAC(1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane
SMILESCC(C)[Si@]12O[Si@](C(C)C)(O[Si@]3(C(C)C)O[Si@](C(C)C)(O1)O[Si@@]1(C(C)C)O[Si@@](C(C)C)(O3)O[Si@@](c3ccccc3)(C(C)C)O[Si@](c3ccccc3)(C(C)C)O1)O[Si@]1(C(C)C)O[Si@](C(C)C)(O2)O[Si@](c2ccccc2)(C(C)C)O[Si@](c2ccccc2)(C(C)C)O1
InChIInChI=1S/C60H104O16Si12/c1-45(2)77(57-37-29-25-30-38-57)61-78(46(3)4,58-39-31-26-32-40-58)64-82(50(11)12)67-81(63-77,49(9)10)69-85(53(17)18)73-86(70-82,54(19)20)76-88(56(23)24)72-84(52(15)16)66-80(48(7)8,60-43-35-28-36-44-60)62-79(47(5)6,59-41-33-27-34-42-59)65-83(68-84,51(13)14)71-87(74-88,75-85)55(21)22/h25-56H,1-24H3/t77-,78-,79-,80+,81+,82-,83+,84-,85+,86-,87-,88+/m1/s1
InChIKeyJAWBTBKVTZOTNU-GZENASMYSA-N
MW1418.51 g/mol
LogP14.15
Rot. Bonds16

About (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane

(1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane (PubChem CID 139119901) has the molecular formula C60H104O16Si12 and a molecular weight of 1418.51 g/mol. Its IUPAC name is (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane.

Molecular Properties

Compound Name(1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane
PubChem CID139119901
Molecular FormulaC60H104O16Si12
Molecular Weight1418.51 g/mol
Exact Mass1416.46
IUPAC Name(1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane
SMILESCC(C)[Si@]12O[Si@](C(C)C)(O[Si@]3(C(C)C)O[Si@](C(C)C)(O1)O[Si@@]1(C(C)C)O[Si@@](C(C)C)(O3)O[Si@@](c3ccccc3)(C(C)C)O[Si@](c3ccccc3)(C(C)C)O1)O[Si@]1(C(C)C)O[Si@](C(C)C)(O2)O[Si@](c2ccccc2)(C(C)C)O[Si@](c2ccccc2)(C(C)C)O1
InChIInChI=1S/C60H104O16Si12/c1-45(2)77(57-37-29-25-30-38-57)61-78(46(3)4,58-39-31-26-32-40-58)64-82(50(11)12)67-81(63-77,49(9)10)69-85(53(17)18)73-86(70-82,54(19)20)76-88(56(23)24)72-84(52(15)16)66-80(48(7)8,60-43-35-28-36-44-60)62-79(47(5)6,59-41-33-27-34-42-59)65-83(68-84,51(13)14)71-87(74-88,75-85)55(21)22/h25-56H,1-24H3/t77-,78-,79-,80+,81+,82-,83+,84-,85+,86-,87-,88+/m1/s1
InChIKeyJAWBTBKVTZOTNU-GZENASMYSA-N
XLogP14.15
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.51
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane?
The IUPAC name of (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane (CID 139119901) is (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane.
What is the SMILES notation for (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane?
The canonical SMILES for (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane is CC(C)[Si@]12O[Si@](C(C)C)(O[Si@]3(C(C)C)O[Si@](C(C)C)(O1)O[Si@@]1(C(C)C)O[Si@@](C(C)C)(O3)O[Si@@](c3ccccc3)(C(C)C)O[Si@](c3ccccc3)(C(C)C)O1)O[Si@]1(C(C)C)O[Si@](C(C)C)(O2)O[Si@](c2ccccc2)(C(C)C)O[Si@](c2ccccc2)(C(C)C)O1.
What is the InChIKey of (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane?
The InChIKey is JAWBTBKVTZOTNU-GZENASMYSA-N. The full InChI is InChI=1S/C60H104O16Si12/c1-45(2)77(57-37-29-25-30-38-57)61-78(46(3)4,58-39-31-26-32-40-58)64-82(50(11)12)67-81(63-77,49(9)10)69-85(53(17)18)73-86(70-82,54(19)20)76-88(56(23)24)72-84(52(15)16)66-80(48(7)8,60-43-35-28-36-44-60)62-79(47(5)6,59-41-33-27-34-42-59)65-83(68-84,51(13)14)71-87(74-88,75-85)55(21)22/h25-56H,1-24H3/t77-,78-,79-,80+,81+,82-,83+,84-,85+,86-,87-,88+/m1/s1.
What are the key properties of (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane?
(1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane has a molecular weight of 1418.51 g/mol, XLogP of 14.15, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7R,9R,11S,13S,15R,17S,19R,21S,23R)-7,9,19,21-tetraphenyl-1,3,5,7,9,11,13,15,17,19,21,23-dodeca(propan-2-yl)-2,4,6,8,10,12,14,16,18,20,22,24,25,26,27,28-hexadecaoxa-1,3,5,7,9,11,13,15,17,19,21,23-dodecasilapentacyclo[13.9.1.13,13.15,11.117,23]octacosane is sourced from PubChem (CID 139119901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).