CID 171047548

C82H64N4O2 — CID 171047548

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2ccc3oc4ccccc4c3c2)c2c(c1)-c1ccccc1-c1ccccc1-c1cc(-c3ccc(C(C)(C)C)cc3)cc3c1[n+]-2[c-]n3-c1cccc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C82H64N4O2/c1-50-19-17-20-51(2)78(50)55-43-68(53-33-38-76-69(41-53)67-28-14-16-30-75(67)88-76)79-70(44-55)63-25-11-9-23-61(63)62-24-10-12-26-64(62)71-42-54(52-31-34-56(35-32-52)81(3,4)5)45-74-80(71)85(79)49-84(74)58-21-18-22-59(47-58)87-60-36-37-66-65-27-13-15-29-72(65)86(73(66)48-60)77-46-57(39-40-83-77)82(6,7)8/h9-48H,1-8H3/i1D3,2D3
InChIKeyMWXUSWWJTIJDHG-WFGJKAKNSA-N
MW1143.48 g/mol
LogP21.42
Rot. Bonds9

About CID 171047548

CID 171047548 (PubChem CID 171047548) has the molecular formula C82H64N4O2 and a molecular weight of 1143.48 g/mol.

Molecular Properties

Compound NameCID 171047548
PubChem CID171047548
Molecular FormulaC82H64N4O2
Molecular Weight1143.48 g/mol
Exact Mass1142.54
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2ccc3oc4ccccc4c3c2)c2c(c1)-c1ccccc1-c1ccccc1-c1cc(-c3ccc(C(C)(C)C)cc3)cc3c1[n+]-2[c-]n3-c1cccc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C82H64N4O2/c1-50-19-17-20-51(2)78(50)55-43-68(53-33-38-76-69(41-53)67-28-14-16-30-75(67)88-76)79-70(44-55)63-25-11-9-23-61(63)62-24-10-12-26-64(62)71-42-54(52-31-34-56(35-32-52)81(3,4)5)45-74-80(71)85(79)49-84(74)58-21-18-22-59(47-58)87-60-36-37-66-65-27-13-15-29-72(65)86(73(66)48-60)77-46-57(39-40-83-77)82(6,7)8/h9-48H,1-8H3/i1D3,2D3
InChIKeyMWXUSWWJTIJDHG-WFGJKAKNSA-N
XLogP21.42
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.48
LogP ≤ 521.42
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 171048154
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CID 171047996
CID 171048196
CID 171048196
CID 171046646
CID 171046646
CID 168782306
CID 168782306
CID 171046850
CID 171046850
CID 171046882
CID 171046882
CID 171046447
CID 171046447
CID 171047668
CID 171047668
CID 171046912
CID 171046912
CID 171046525
CID 171046525

Frequently Asked Questions

What is the IUPAC name of CID 171047548?
The IUPAC name of CID 171047548 (CID 171047548) is not available.
What is the SMILES notation for CID 171047548?
The canonical SMILES for CID 171047548 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2ccc3oc4ccccc4c3c2)c2c(c1)-c1ccccc1-c1ccccc1-c1cc(-c3ccc(C(C)(C)C)cc3)cc3c1[n+]-2[c-]n3-c1cccc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.
What is the InChIKey of CID 171047548?
The InChIKey is MWXUSWWJTIJDHG-WFGJKAKNSA-N. The full InChI is InChI=1S/C82H64N4O2/c1-50-19-17-20-51(2)78(50)55-43-68(53-33-38-76-69(41-53)67-28-14-16-30-75(67)88-76)79-70(44-55)63-25-11-9-23-61(63)62-24-10-12-26-64(62)71-42-54(52-31-34-56(35-32-52)81(3,4)5)45-74-80(71)85(79)49-84(74)58-21-18-22-59(47-58)87-60-36-37-66-65-27-13-15-29-72(65)86(73(66)48-60)77-46-57(39-40-83-77)82(6,7)8/h9-48H,1-8H3/i1D3,2D3.
What are the key properties of CID 171047548?
CID 171047548 has a molecular weight of 1143.48 g/mol, XLogP of 21.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047548 is sourced from PubChem (CID 171047548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).