CID 171046756

C76H60N4O2 — CID 171046756

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)-c1cccc(C(C)(C)C)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)-c1ccccc1-2
InChIInChI=1S/C76H60N4O2/c1-46-18-15-19-47(2)72(46)49-30-33-57-55-22-9-10-23-56(55)64-40-50(48-31-35-70-63(38-48)60-25-12-14-29-69(60)82-70)41-68-74(64)79(73-61(62(57)39-49)26-17-27-65(73)76(6,7)8)45-78(68)52-20-16-21-53(43-52)81-54-32-34-59-58-24-11-13-28-66(58)80(67(59)44-54)71-42-51(36-37-77-71)75(3,4)5/h9-44H,1-8H3/i1D3,2D3
InChIKeyLWQFXFDSOHYSDV-WFGJKAKNSA-N
MW1067.38 g/mol
LogP19.75
Rot. Bonds8

About CID 171046756

CID 171046756 (PubChem CID 171046756) has the molecular formula C76H60N4O2 and a molecular weight of 1067.38 g/mol.

Molecular Properties

Compound NameCID 171046756
PubChem CID171046756
Molecular FormulaC76H60N4O2
Molecular Weight1067.38 g/mol
Exact Mass1066.51
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)-c1cccc(C(C)(C)C)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)-c1ccccc1-2
InChIInChI=1S/C76H60N4O2/c1-46-18-15-19-47(2)72(46)49-30-33-57-55-22-9-10-23-56(55)64-40-50(48-31-35-70-63(38-48)60-25-12-14-29-69(60)82-70)41-68-74(64)79(73-61(62(57)39-49)26-17-27-65(73)76(6,7)8)45-78(68)52-20-16-21-53(43-52)81-54-32-34-59-58-24-11-13-28-66(58)80(67(59)44-54)71-42-51(36-37-77-71)75(3,4)5/h9-44H,1-8H3/i1D3,2D3
InChIKeyLWQFXFDSOHYSDV-WFGJKAKNSA-N
XLogP19.75
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.38
LogP ≤ 519.75
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'}

Analyze CID 171046756 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 171047548
CID 171047548
CID 171047996
CID 171047996
CID 171047390
CID 171047390
CID 171048154
CID 171048154
CID 171046882
CID 171046882
CID 171046447
CID 171046447
CID 168782306
CID 168782306
CID 171048194
CID 171048194
CID 171048138
CID 171048138
CID 171048196
CID 171048196
CID 171047234
CID 171047234
CID 171046850
CID 171046850

Frequently Asked Questions

What is the IUPAC name of CID 171046756?
The IUPAC name of CID 171046756 (CID 171046756) is not available.
What is the SMILES notation for CID 171046756?
The canonical SMILES for CID 171046756 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)-c1cccc(C(C)(C)C)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)-c1ccccc1-2.
What is the InChIKey of CID 171046756?
The InChIKey is LWQFXFDSOHYSDV-WFGJKAKNSA-N. The full InChI is InChI=1S/C76H60N4O2/c1-46-18-15-19-47(2)72(46)49-30-33-57-55-22-9-10-23-56(55)64-40-50(48-31-35-70-63(38-48)60-25-12-14-29-69(60)82-70)41-68-74(64)79(73-61(62(57)39-49)26-17-27-65(73)76(6,7)8)45-78(68)52-20-16-21-53(43-52)81-54-32-34-59-58-24-11-13-28-66(58)80(67(59)44-54)71-42-51(36-37-77-71)75(3,4)5/h9-44H,1-8H3/i1D3,2D3.
What are the key properties of CID 171046756?
CID 171046756 has a molecular weight of 1067.38 g/mol, XLogP of 19.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046756 is sourced from PubChem (CID 171046756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).