CID 171047650

C90H86N4O — CID 171047650

IUPAC—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C90H86N4O/c1-54-23-20-24-55(2)82(54)60-44-72-70-52-77-76(89(12,13)40-41-90(77,14)15)51-69(70)65-29-16-17-30-66(65)71-43-59(58-33-36-74-75(46-58)88(10,11)39-38-87(74,8)9)47-80-85(71)93(84(72)73(45-60)83-56(3)25-21-26-57(83)4)53-92(80)62-27-22-28-63(49-62)95-64-34-35-68-67-31-18-19-32-78(67)94(79(68)50-64)81-48-61(37-42-91-81)86(5,6)7/h16-37,42-52H,38-41H2,1-15H3/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,33D,36D,38D2,39D2,46D
InChIKeyINSBACFCJGGJQI-WIMSQLTESA-N
MW1270.89 g/mol
LogP23.54
Rot. Bonds15

About CID 171047650

CID 171047650 (PubChem CID 171047650) has the molecular formula C90H86N4O and a molecular weight of 1270.89 g/mol.

Molecular Properties

Compound NameCID 171047650
PubChem CID171047650
Molecular FormulaC90H86N4O
Molecular Weight1270.89 g/mol
Exact Mass1269.87
IUPAC Name—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C90H86N4O/c1-54-23-20-24-55(2)82(54)60-44-72-70-52-77-76(89(12,13)40-41-90(77,14)15)51-69(70)65-29-16-17-30-66(65)71-43-59(58-33-36-74-75(46-58)88(10,11)39-38-87(74,8)9)47-80-85(71)93(84(72)73(45-60)83-56(3)25-21-26-57(83)4)53-92(80)62-27-22-28-63(49-62)95-64-34-35-68-67-31-18-19-32-78(67)94(79(68)50-64)81-48-61(37-42-91-81)86(5,6)7/h16-37,42-52H,38-41H2,1-15H3/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,33D,36D,38D2,39D2,46D
InChIKeyINSBACFCJGGJQI-WIMSQLTESA-N
XLogP23.54
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.89
LogP ≤ 523.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 171047708
CID 171047708
CID 171047649
CID 171047649
CID 171048196
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CID 171048224

Frequently Asked Questions

What is the IUPAC name of CID 171047650?
The IUPAC name of CID 171047650 (CID 171047650) is not available.
What is the SMILES notation for CID 171047650?
The canonical SMILES for CID 171047650 is [2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of CID 171047650?
The InChIKey is INSBACFCJGGJQI-WIMSQLTESA-N. The full InChI is InChI=1S/C90H86N4O/c1-54-23-20-24-55(2)82(54)60-44-72-70-52-77-76(89(12,13)40-41-90(77,14)15)51-69(70)65-29-16-17-30-66(65)71-43-59(58-33-36-74-75(46-58)88(10,11)39-38-87(74,8)9)47-80-85(71)93(84(72)73(45-60)83-56(3)25-21-26-57(83)4)53-92(80)62-27-22-28-63(49-62)95-64-34-35-68-67-31-18-19-32-78(67)94(79(68)50-64)81-48-61(37-42-91-81)86(5,6)7/h16-37,42-52H,38-41H2,1-15H3/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,33D,36D,38D2,39D2,46D.
What are the key properties of CID 171047650?
CID 171047650 has a molecular weight of 1270.89 g/mol, XLogP of 23.54, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047650 is sourced from PubChem (CID 171047650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).