CID 72695928

C92H124BF4O31P2Rh- — CID 72695928

IUPAC—
SMILESCOC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5CP(c1ccccc1)c1ccccc1)O[C@@H]4COp1oc2ccc4ccccc4c2c2c(ccc4ccccc42)o1)O[C@@H]3COC.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[Rh]
InChIInChI=1S/C84H112O31P2.C8H12.BF4.Rh/c1-85-39-53-61-67(89-5)74(96-12)80(103-53)110-63-55(41-87-3)105-82(76(98-14)69(63)91-7)112-65-57(43-101-117-114-51-37-35-45-27-23-25-33-49(45)59(51)60-50-34-26-24-28-46(50)36-38-52(60)115-117)106-83(77(99-15)71(65)93-9)113-66-58(44-116(47-29-19-17-20-30-47)48-31-21-18-22-32-48)107-84(78(100-16)72(66)94-10)111-64-56(42-88-4)104-81(75(97-13)70(64)92-8)109-62-54(40-86-2)102-79(108-61)73(95-11)68(62)90-6;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h17-38,53-58,61-84H,39-44H2,1-16H3;1-2,7-8H,3-6H2;;/q;;-1;/t53-,54-,55-,56-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-;;;/m1.../s1
InChIKeyWRMPQHARCAFXJT-LVQXSPPXSA-N
MW1977.63 g/mol
LogP11.27
Rot. Bonds27

About CID 72695928

CID 72695928 (PubChem CID 72695928) has the molecular formula C92H124BF4O31P2Rh- and a molecular weight of 1977.63 g/mol.

Molecular Properties

Compound NameCID 72695928
PubChem CID72695928
Molecular FormulaC92H124BF4O31P2Rh-
Molecular Weight1977.63 g/mol
Exact Mass1976.67
IUPAC Name—
SMILESCOC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5CP(c1ccccc1)c1ccccc1)O[C@@H]4COp1oc2ccc4ccccc4c2c2c(ccc4ccccc42)o1)O[C@@H]3COC.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[Rh]
InChIInChI=1S/C84H112O31P2.C8H12.BF4.Rh/c1-85-39-53-61-67(89-5)74(96-12)80(103-53)110-63-55(41-87-3)105-82(76(98-14)69(63)91-7)112-65-57(43-101-117-114-51-37-35-45-27-23-25-33-49(45)59(51)60-50-34-26-24-28-46(50)36-38-52(60)115-117)106-83(77(99-15)71(65)93-9)113-66-58(44-116(47-29-19-17-20-30-47)48-31-21-18-22-32-48)107-84(78(100-16)72(66)94-10)111-64-56(42-88-4)104-81(75(97-13)70(64)92-8)109-62-54(40-86-2)102-79(108-61)73(95-11)68(62)90-6;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h17-38,53-58,61-84H,39-44H2,1-16H3;1-2,7-8H,3-6H2;;/q;;-1;/t53-,54-,55-,56-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-;;;/m1.../s1
InChIKeyWRMPQHARCAFXJT-LVQXSPPXSA-N
XLogP11.27
TPSA293.95 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001977.63
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 72695928?
The IUPAC name of CID 72695928 (CID 72695928) is not available.
What is the SMILES notation for CID 72695928?
The canonical SMILES for CID 72695928 is COC[C@H]1O[C@@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5CP(c1ccccc1)c1ccccc1)O[C@@H]4COp1oc2ccc4ccccc4c2c2c(ccc4ccccc42)o1)O[C@@H]3COC.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[Rh].
What is the InChIKey of CID 72695928?
The InChIKey is WRMPQHARCAFXJT-LVQXSPPXSA-N. The full InChI is InChI=1S/C84H112O31P2.C8H12.BF4.Rh/c1-85-39-53-61-67(89-5)74(96-12)80(103-53)110-63-55(41-87-3)105-82(76(98-14)69(63)91-7)112-65-57(43-101-117-114-51-37-35-45-27-23-25-33-49(45)59(51)60-50-34-26-24-28-46(50)36-38-52(60)115-117)106-83(77(99-15)71(65)93-9)113-66-58(44-116(47-29-19-17-20-30-47)48-31-21-18-22-32-48)107-84(78(100-16)72(66)94-10)111-64-56(42-88-4)104-81(75(97-13)70(64)92-8)109-62-54(40-86-2)102-79(108-61)73(95-11)68(62)90-6;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h17-38,53-58,61-84H,39-44H2,1-16H3;1-2,7-8H,3-6H2;;/q;;-1;/t53-,54-,55-,56-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-;;;/m1.../s1.
What are the key properties of CID 72695928?
CID 72695928 has a molecular weight of 1977.63 g/mol, XLogP of 11.27, 27 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72695928 is sourced from PubChem (CID 72695928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).