CID 162310326

C44H34MgN8 — CID 162310326

IUPAC—
SMILESNc1ccccc1-c1c2nc(c(-c3ccccc3N)c3ccc([nH]3)c(-c3ccccc3N)c3nc(c(-c4ccccc4N)c4ccc1[nH]4)C=C3)C=C2.[Mg]
InChIInChI=1S/C44H34N8.Mg/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47;/h1-24,49,52H,45-48H2;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyOHDMLYYLUXBYJY-DAJBKUBHSA-N
MW699.12 g/mol
LogP9.27
Rot. Bonds4

About CID 162310326

CID 162310326 (PubChem CID 162310326) has the molecular formula C44H34MgN8 and a molecular weight of 699.12 g/mol.

Molecular Properties

Compound NameCID 162310326
PubChem CID162310326
Molecular FormulaC44H34MgN8
Molecular Weight699.12 g/mol
Exact Mass698.28
IUPAC Name—
SMILESNc1ccccc1-c1c2nc(c(-c3ccccc3N)c3ccc([nH]3)c(-c3ccccc3N)c3nc(c(-c4ccccc4N)c4ccc1[nH]4)C=C3)C=C2.[Mg]
InChIInChI=1S/C44H34N8.Mg/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47;/h1-24,49,52H,45-48H2;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyOHDMLYYLUXBYJY-DAJBKUBHSA-N
XLogP9.27
TPSA161.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.12
LogP ≤ 59.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Ttmapp
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Frequently Asked Questions

What is the IUPAC name of CID 162310326?
The IUPAC name of CID 162310326 (CID 162310326) is not available.
What is the SMILES notation for CID 162310326?
The canonical SMILES for CID 162310326 is Nc1ccccc1-c1c2nc(c(-c3ccccc3N)c3ccc([nH]3)c(-c3ccccc3N)c3nc(c(-c4ccccc4N)c4ccc1[nH]4)C=C3)C=C2.[Mg].
What is the InChIKey of CID 162310326?
The InChIKey is OHDMLYYLUXBYJY-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H34N8.Mg/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47;/h1-24,49,52H,45-48H2;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of CID 162310326?
CID 162310326 has a molecular weight of 699.12 g/mol, XLogP of 9.27, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162310326 is sourced from PubChem (CID 162310326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).