CID 158388194

C133H229BF3O24Si6 — CID 158388194

IUPAC—
SMILESC=C1CC2CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)CC5[C@H](CC6OC(CC[C@@H]1O2)CC(C)=C6COC(=O)CC)O[C@H](C[C@@H](CC)OC(=O)c1ccccc1)[C@@H]5C)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C.C=C=C(C)C[C@@H](C)CC[C@@H]1OC(CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]3CC[C@H](CC(=O)C[C@@H]4[C@@H](OC)[C@@H](C[C@@H](C)CC)O[C@H]4CC(C)C)O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)CC1=C.C[B]F.FF
InChIInChI=1S/C69H112O14Si3.C63H114O10Si3.CH3BF.F2/c1-21-49(78-66(73)46-26-24-23-25-27-46)40-58-45(5)53-39-48(71)38-52-32-35-56-62(77-52)64(82-85(17,18)68(9,10)11)65(83-86(19,20)69(12,13)14)63(80-56)57(81-84(15,16)67(6,7)8)33-29-47(70)28-30-50-37-44(4)55(75-50)34-31-51-36-43(3)54(42-74-61(72)22-2)60(76-51)41-59(53)79-58;1-25-42(5)36-44(7)27-32-51-45(8)38-48(67-51)30-28-46(64)29-33-53(71-74(19,20)61(9,10)11)58-60(73-76(23,24)63(15,16)17)59(72-75(21,22)62(12,13)14)57-52(70-58)34-31-49(68-57)39-47(65)40-50-54(35-41(3)4)69-55(56(50)66-18)37-43(6)26-2;1-2-3;1-2/h23-27,29,33,45,49-53,55-60,62-65H,4,21-22,28,30-32,34-42H2,1-3,5-20H3;29,33,41,43-44,48-60H,1,8,26-28,30-32,34-40H2,2-7,9-24H3;1H3;/b2*33-29+;;/t45-,49-,50?,51?,52?,53?,55+,56+,57+,58-,59+,60?,62+,63+,64+,65-;43-,44-,48?,49+,50-,51-,52-,53-,54-,55+,56+,57-,58-,59-,60+;;/m10../s1
InChIKeyVWVJGNJLCHQCPA-SPMQDCHXSA-N
MW2448.59 g/mol
LogP32.42
Rot. Bonds41

About CID 158388194

CID 158388194 (PubChem CID 158388194) has the molecular formula C133H229BF3O24Si6 and a molecular weight of 2448.59 g/mol.

Molecular Properties

Compound NameCID 158388194
PubChem CID158388194
Molecular FormulaC133H229BF3O24Si6
Molecular Weight2448.59 g/mol
Exact Mass2446.54
IUPAC Name—
SMILESC=C1CC2CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)CC5[C@H](CC6OC(CC[C@@H]1O2)CC(C)=C6COC(=O)CC)O[C@H](C[C@@H](CC)OC(=O)c1ccccc1)[C@@H]5C)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C.C=C=C(C)C[C@@H](C)CC[C@@H]1OC(CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]3CC[C@H](CC(=O)C[C@@H]4[C@@H](OC)[C@@H](C[C@@H](C)CC)O[C@H]4CC(C)C)O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)CC1=C.C[B]F.FF
InChIInChI=1S/C69H112O14Si3.C63H114O10Si3.CH3BF.F2/c1-21-49(78-66(73)46-26-24-23-25-27-46)40-58-45(5)53-39-48(71)38-52-32-35-56-62(77-52)64(82-85(17,18)68(9,10)11)65(83-86(19,20)69(12,13)14)63(80-56)57(81-84(15,16)67(6,7)8)33-29-47(70)28-30-50-37-44(4)55(75-50)34-31-51-36-43(3)54(42-74-61(72)22-2)60(76-51)41-59(53)79-58;1-25-42(5)36-44(7)27-32-51-45(8)38-48(67-51)30-28-46(64)29-33-53(71-74(19,20)61(9,10)11)58-60(73-76(23,24)63(15,16)17)59(72-75(21,22)62(12,13)14)57-52(70-58)34-31-49(68-57)39-47(65)40-50-54(35-41(3)4)69-55(56(50)66-18)37-43(6)26-2;1-2-3;1-2/h23-27,29,33,45,49-53,55-60,62-65H,4,21-22,28,30-32,34-42H2,1-3,5-20H3;29,33,41,43-44,48-60H,1,8,26-28,30-32,34-40H2,2-7,9-24H3;1H3;/b2*33-29+;;/t45-,49-,50?,51?,52?,53?,55+,56+,57+,58-,59+,60?,62+,63+,64+,65-;43-,44-,48?,49+,50-,51-,52-,53-,54-,55+,56+,57-,58-,59-,60+;;/m10../s1
InChIKeyVWVJGNJLCHQCPA-SPMQDCHXSA-N
XLogP32.42
TPSA268.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002448.59
LogP ≤ 532.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158388194?
The IUPAC name of CID 158388194 (CID 158388194) is not available.
What is the SMILES notation for CID 158388194?
The canonical SMILES for CID 158388194 is C=C1CC2CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)CC5[C@H](CC6OC(CC[C@@H]1O2)CC(C)=C6COC(=O)CC)O[C@H](C[C@@H](CC)OC(=O)c1ccccc1)[C@@H]5C)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C.C=C=C(C)C[C@@H](C)CC[C@@H]1OC(CCC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]3CC[C@H](CC(=O)C[C@@H]4[C@@H](OC)[C@@H](C[C@@H](C)CC)O[C@H]4CC(C)C)O[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)CC1=C.C[B]F.FF.
What is the InChIKey of CID 158388194?
The InChIKey is VWVJGNJLCHQCPA-SPMQDCHXSA-N. The full InChI is InChI=1S/C69H112O14Si3.C63H114O10Si3.CH3BF.F2/c1-21-49(78-66(73)46-26-24-23-25-27-46)40-58-45(5)53-39-48(71)38-52-32-35-56-62(77-52)64(82-85(17,18)68(9,10)11)65(83-86(19,20)69(12,13)14)63(80-56)57(81-84(15,16)67(6,7)8)33-29-47(70)28-30-50-37-44(4)55(75-50)34-31-51-36-43(3)54(42-74-61(72)22-2)60(76-51)41-59(53)79-58;1-25-42(5)36-44(7)27-32-51-45(8)38-48(67-51)30-28-46(64)29-33-53(71-74(19,20)61(9,10)11)58-60(73-76(23,24)63(15,16)17)59(72-75(21,22)62(12,13)14)57-52(70-58)34-31-49(68-57)39-47(65)40-50-54(35-41(3)4)69-55(56(50)66-18)37-43(6)26-2;1-2-3;1-2/h23-27,29,33,45,49-53,55-60,62-65H,4,21-22,28,30-32,34-42H2,1-3,5-20H3;29,33,41,43-44,48-60H,1,8,26-28,30-32,34-40H2,2-7,9-24H3;1H3;/b2*33-29+;;/t45-,49-,50?,51?,52?,53?,55+,56+,57+,58-,59+,60?,62+,63+,64+,65-;43-,44-,48?,49+,50-,51-,52-,53-,54-,55+,56+,57-,58-,59-,60+;;/m10../s1.
What are the key properties of CID 158388194?
CID 158388194 has a molecular weight of 2448.59 g/mol, XLogP of 32.42, 41 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158388194 is sourced from PubChem (CID 158388194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).