CID 171047896

C84H75N5O — CID 171047896

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c3c(c1)n(-c1cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c1)[c-][n+]3-c1c(cc(C(C)(C)C)cc1-n1c3ccccc3c3ccccc31)-c1cc3c(cc1-c1ccccc1-2)C(C)(C)CCC3(C)C
InChIInChI=1S/C84H75N5O/c1-51-23-21-24-52(2)78(51)53-41-67-60-28-14-13-27-59(60)65-48-69-70(84(11,12)39-38-83(69,9)10)49-66(65)68-43-55(82(6,7)8)44-76(88-71-32-18-15-29-61(71)62-30-16-19-33-72(62)88)80(68)87-50-86(75(42-53)79(67)87)56-25-22-26-57(46-56)90-58-35-36-64-63-31-17-20-34-73(63)89(74(64)47-58)77-45-54(37-40-85-77)81(3,4)5/h13-37,40-49H,38-39H2,1-12H3/i1D3,2D3
InChIKeyDYHUBGYIUWNSGB-WFGJKAKNSA-N
MW1176.59 g/mol
LogP21.63
Rot. Bonds8

About CID 171047896

CID 171047896 (PubChem CID 171047896) has the molecular formula C84H75N5O and a molecular weight of 1176.59 g/mol.

Molecular Properties

Compound NameCID 171047896
PubChem CID171047896
Molecular FormulaC84H75N5O
Molecular Weight1176.59 g/mol
Exact Mass1175.63
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c3c(c1)n(-c1cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c1)[c-][n+]3-c1c(cc(C(C)(C)C)cc1-n1c3ccccc3c3ccccc31)-c1cc3c(cc1-c1ccccc1-2)C(C)(C)CCC3(C)C
InChIInChI=1S/C84H75N5O/c1-51-23-21-24-52(2)78(51)53-41-67-60-28-14-13-27-59(60)65-48-69-70(84(11,12)39-38-83(69,9)10)49-66(65)68-43-55(82(6,7)8)44-76(88-71-32-18-15-29-61(71)62-30-16-19-33-72(62)88)80(68)87-50-86(75(42-53)79(67)87)56-25-22-26-57(46-56)90-58-35-36-64-63-31-17-20-34-73(63)89(74(64)47-58)77-45-54(37-40-85-77)81(3,4)5/h13-37,40-49H,38-39H2,1-12H3/i1D3,2D3
InChIKeyDYHUBGYIUWNSGB-WFGJKAKNSA-N
XLogP21.63
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.59
LogP ≤ 521.63
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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Frequently Asked Questions

What is the IUPAC name of CID 171047896?
The IUPAC name of CID 171047896 (CID 171047896) is not available.
What is the SMILES notation for CID 171047896?
The canonical SMILES for CID 171047896 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c3c(c1)n(-c1cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c1)[c-][n+]3-c1c(cc(C(C)(C)C)cc1-n1c3ccccc3c3ccccc31)-c1cc3c(cc1-c1ccccc1-2)C(C)(C)CCC3(C)C.
What is the InChIKey of CID 171047896?
The InChIKey is DYHUBGYIUWNSGB-WFGJKAKNSA-N. The full InChI is InChI=1S/C84H75N5O/c1-51-23-21-24-52(2)78(51)53-41-67-60-28-14-13-27-59(60)65-48-69-70(84(11,12)39-38-83(69,9)10)49-66(65)68-43-55(82(6,7)8)44-76(88-71-32-18-15-29-61(71)62-30-16-19-33-72(62)88)80(68)87-50-86(75(42-53)79(67)87)56-25-22-26-57(46-56)90-58-35-36-64-63-31-17-20-34-73(63)89(74(64)47-58)77-45-54(37-40-85-77)81(3,4)5/h13-37,40-49H,38-39H2,1-12H3/i1D3,2D3.
What are the key properties of CID 171047896?
CID 171047896 has a molecular weight of 1176.59 g/mol, XLogP of 21.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047896 is sourced from PubChem (CID 171047896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).