CID 171047250

C74H56N4O2 — CID 171047250

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cc(C(C)(C)C)cc(-c4ccc5oc6ccccc6c5c4)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C74H56N4O2/c1-73(2,3)48-37-38-75-69(42-48)78-64-30-14-12-25-56(64)57-35-34-52(44-66(57)78)79-51-22-16-21-50(43-51)76-45-77-71-61(47-33-36-68-62(39-47)58-26-13-15-32-67(58)80-68)40-49(74(4,5)6)41-63(71)70-53(46-19-8-7-9-20-46)27-17-28-59(70)54-23-10-11-24-55(54)60-29-18-31-65(76)72(60)77/h7-44H,1-6H3/i7D,8D,9D,19D,20D
InChIKeyAYRIOLYSJJYRHZ-SJHYFJIUSA-N
MW1038.32 g/mol
LogP19.13
Rot. Bonds6

About CID 171047250

CID 171047250 (PubChem CID 171047250) has the molecular formula C74H56N4O2 and a molecular weight of 1038.32 g/mol.

Molecular Properties

Compound NameCID 171047250
PubChem CID171047250
Molecular FormulaC74H56N4O2
Molecular Weight1038.32 g/mol
Exact Mass1037.47
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cc(C(C)(C)C)cc(-c4ccc5oc6ccccc6c5c4)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C74H56N4O2/c1-73(2,3)48-37-38-75-69(42-48)78-64-30-14-12-25-56(64)57-35-34-52(44-66(57)78)79-51-22-16-21-50(43-51)76-45-77-71-61(47-33-36-68-62(39-47)58-26-13-15-32-67(58)80-68)40-49(74(4,5)6)41-63(71)70-53(46-19-8-7-9-20-46)27-17-28-59(70)54-23-10-11-24-55(54)60-29-18-31-65(76)72(60)77/h7-44H,1-6H3/i7D,8D,9D,19D,20D
InChIKeyAYRIOLYSJJYRHZ-SJHYFJIUSA-N
XLogP19.13
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.32
LogP ≤ 519.13
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 171047250 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 171047668
CID 171047668
CID 171046870
CID 171046870
CID 168782306
CID 168782306
CID 171046850
CID 171046850
CID 171046447
CID 171046447
CID 171046646
CID 171046646
CID 171047390
CID 171047390
CID 171046726
CID 171046726
CID 164733886
CID 164733886
CID 171048278
CID 171048278
CID 171047918
CID 171047918
CID 171047714
CID 171047714

Frequently Asked Questions

What is the IUPAC name of CID 171047250?
The IUPAC name of CID 171047250 (CID 171047250) is not available.
What is the SMILES notation for CID 171047250?
The canonical SMILES for CID 171047250 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cc(C(C)(C)C)cc(-c4ccc5oc6ccccc6c5c4)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].
What is the InChIKey of CID 171047250?
The InChIKey is AYRIOLYSJJYRHZ-SJHYFJIUSA-N. The full InChI is InChI=1S/C74H56N4O2/c1-73(2,3)48-37-38-75-69(42-48)78-64-30-14-12-25-56(64)57-35-34-52(44-66(57)78)79-51-22-16-21-50(43-51)76-45-77-71-61(47-33-36-68-62(39-47)58-26-13-15-32-67(58)80-68)40-49(74(4,5)6)41-63(71)70-53(46-19-8-7-9-20-46)27-17-28-59(70)54-23-10-11-24-55(54)60-29-18-31-65(76)72(60)77/h7-44H,1-6H3/i7D,8D,9D,19D,20D.
What are the key properties of CID 171047250?
CID 171047250 has a molecular weight of 1038.32 g/mol, XLogP of 19.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047250 is sourced from PubChem (CID 171047250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).