CID 88804303

C64H42MgN8 — CID 88804303

IUPAC—
SMILESC1=C(c2ccccc2)c2nc1cc1nnc(nc3nc(c(-c4ccccc4)c4c(-c5ccccc5)c(-c5ccccc5)c(c2-c2ccccc2)n4-c2ccccc2)C(c2ccccc2)=N3)n1-c1ccccc1.[Mg]
InChIInChI=1S/C64H42N8.Mg/c1-9-25-43(26-10-1)52-41-49-42-53-69-70-64(71(53)50-37-21-7-22-38-50)68-63-66-58(48-35-19-6-20-36-48)60(67-63)57(47-33-17-5-18-34-47)62-55(45-29-13-3-14-30-45)54(44-27-11-2-12-28-44)61(72(62)51-39-23-8-24-40-51)56(59(52)65-49)46-31-15-4-16-32-46;/h1-42H;/b49-42-,53-42-,59-56-,60-57-,61-56-,62-57-,68-63-,68-64-;
InChIKeyOXTXJFFKTJYMQH-PVGUNLNLSA-N
MW947.40 g/mol
LogP14.47
Rot. Bonds8

About CID 88804303

CID 88804303 (PubChem CID 88804303) has the molecular formula C64H42MgN8 and a molecular weight of 947.40 g/mol.

Molecular Properties

Compound NameCID 88804303
PubChem CID88804303
Molecular FormulaC64H42MgN8
Molecular Weight947.40 g/mol
Exact Mass946.34
IUPAC Name—
SMILESC1=C(c2ccccc2)c2nc1cc1nnc(nc3nc(c(-c4ccccc4)c4c(-c5ccccc5)c(-c5ccccc5)c(c2-c2ccccc2)n4-c2ccccc2)C(c2ccccc2)=N3)n1-c1ccccc1.[Mg]
InChIInChI=1S/C64H42N8.Mg/c1-9-25-43(26-10-1)52-41-49-42-53-69-70-64(71(53)50-37-21-7-22-38-50)68-63-66-58(48-35-19-6-20-36-48)60(67-63)57(47-33-17-5-18-34-47)62-55(45-29-13-3-14-30-45)54(44-27-11-2-12-28-44)61(72(62)51-39-23-8-24-40-51)56(59(52)65-49)46-31-15-4-16-32-46;/h1-42H;/b49-42-,53-42-,59-56-,60-57-,61-56-,62-57-,68-63-,68-64-;
InChIKeyOXTXJFFKTJYMQH-PVGUNLNLSA-N
XLogP14.47
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.40
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze CID 88804303 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 88804303?
The IUPAC name of CID 88804303 (CID 88804303) is not available.
What is the SMILES notation for CID 88804303?
The canonical SMILES for CID 88804303 is C1=C(c2ccccc2)c2nc1cc1nnc(nc3nc(c(-c4ccccc4)c4c(-c5ccccc5)c(-c5ccccc5)c(c2-c2ccccc2)n4-c2ccccc2)C(c2ccccc2)=N3)n1-c1ccccc1.[Mg].
What is the InChIKey of CID 88804303?
The InChIKey is OXTXJFFKTJYMQH-PVGUNLNLSA-N. The full InChI is InChI=1S/C64H42N8.Mg/c1-9-25-43(26-10-1)52-41-49-42-53-69-70-64(71(53)50-37-21-7-22-38-50)68-63-66-58(48-35-19-6-20-36-48)60(67-63)57(47-33-17-5-18-34-47)62-55(45-29-13-3-14-30-45)54(44-27-11-2-12-28-44)61(72(62)51-39-23-8-24-40-51)56(59(52)65-49)46-31-15-4-16-32-46;/h1-42H;/b49-42-,53-42-,59-56-,60-57-,61-56-,62-57-,68-63-,68-64-;.
What are the key properties of CID 88804303?
CID 88804303 has a molecular weight of 947.40 g/mol, XLogP of 14.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88804303 is sourced from PubChem (CID 88804303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).