CID 171047708

C88H75N5O — CID 171047708

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C
InChIInChI=1S/C88H75N5O/c1-53-23-20-24-54(2)82(53)57-43-71-64-30-13-12-29-63(64)69-50-73-74(88(10,11)41-40-87(73,8)9)51-70(69)72-44-58(83-55(3)25-21-26-56(83)4)46-80(92-75-34-17-14-31-65(75)66-32-15-18-35-76(66)92)85(72)91-52-90(79(45-57)84(71)91)60-27-22-28-61(48-60)94-62-37-38-68-67-33-16-19-36-77(67)93(78(68)49-62)81-47-59(39-42-89-81)86(5,6)7/h12-39,42-51H,40-41H2,1-11H3/i1D3,2D3,3D3,4D3
InChIKeyRDOGHJYCCACROQ-MGKWXGLJSA-N
MW1230.68 g/mol
LogP22.62
Rot. Bonds11

About CID 171047708

CID 171047708 (PubChem CID 171047708) has the molecular formula C88H75N5O and a molecular weight of 1230.68 g/mol.

Molecular Properties

Compound NameCID 171047708
PubChem CID171047708
Molecular FormulaC88H75N5O
Molecular Weight1230.68 g/mol
Exact Mass1229.67
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C
InChIInChI=1S/C88H75N5O/c1-53-23-20-24-54(2)82(53)57-43-71-64-30-13-12-29-63(64)69-50-73-74(88(10,11)41-40-87(73,8)9)51-70(69)72-44-58(83-55(3)25-21-26-56(83)4)46-80(92-75-34-17-14-31-65(75)66-32-15-18-35-76(66)92)85(72)91-52-90(79(45-57)84(71)91)60-27-22-28-61(48-60)94-62-37-38-68-67-33-16-19-36-77(67)93(78(68)49-62)81-47-59(39-42-89-81)86(5,6)7/h12-39,42-51H,40-41H2,1-11H3/i1D3,2D3,3D3,4D3
InChIKeyRDOGHJYCCACROQ-MGKWXGLJSA-N
XLogP22.62
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.68
LogP ≤ 522.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 171048092
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CID 171048196
CID 171048196
CID 171048236
CID 171048236
CID 171047948
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Frequently Asked Questions

What is the IUPAC name of CID 171047708?
The IUPAC name of CID 171047708 (CID 171047708) is not available.
What is the SMILES notation for CID 171047708?
The canonical SMILES for CID 171047708 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.
What is the InChIKey of CID 171047708?
The InChIKey is RDOGHJYCCACROQ-MGKWXGLJSA-N. The full InChI is InChI=1S/C88H75N5O/c1-53-23-20-24-54(2)82(53)57-43-71-64-30-13-12-29-63(64)69-50-73-74(88(10,11)41-40-87(73,8)9)51-70(69)72-44-58(83-55(3)25-21-26-56(83)4)46-80(92-75-34-17-14-31-65(75)66-32-15-18-35-76(66)92)85(72)91-52-90(79(45-57)84(71)91)60-27-22-28-61(48-60)94-62-37-38-68-67-33-16-19-36-77(67)93(78(68)49-62)81-47-59(39-42-89-81)86(5,6)7/h12-39,42-51H,40-41H2,1-11H3/i1D3,2D3,3D3,4D3.
What are the key properties of CID 171047708?
CID 171047708 has a molecular weight of 1230.68 g/mol, XLogP of 22.62, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047708 is sourced from PubChem (CID 171047708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).