CID 139140654

C46H56LiMnN6O4 — CID 139140654

IUPAC—
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[Li].[Mn].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/3C10H8N2.4C4H8O.Li.Mn/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2-4-5-3-1;;/h3*1-8H;4*1-4H2;;
InChIKeyFABZFKHMTIFMLS-UHFFFAOYSA-N
MW818.87 g/mol
LogP9.23
Rot. Bonds3

About CID 139140654

CID 139140654 (PubChem CID 139140654) has the molecular formula C46H56LiMnN6O4 and a molecular weight of 818.87 g/mol.

Molecular Properties

Compound NameCID 139140654
PubChem CID139140654
Molecular FormulaC46H56LiMnN6O4
Molecular Weight818.87 g/mol
Exact Mass818.39
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[Li].[Mn].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/3C10H8N2.4C4H8O.Li.Mn/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2-4-5-3-1;;/h3*1-8H;4*1-4H2;;
InChIKeyFABZFKHMTIFMLS-UHFFFAOYSA-N
XLogP9.23
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.87
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of CID 139140654?
The IUPAC name of CID 139140654 (CID 139140654) is not available.
What is the SMILES notation for CID 139140654?
The canonical SMILES for CID 139140654 is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[Li].[Mn].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of CID 139140654?
The InChIKey is FABZFKHMTIFMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H8N2.4C4H8O.Li.Mn/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*1-2-4-5-3-1;;/h3*1-8H;4*1-4H2;;.
What are the key properties of CID 139140654?
CID 139140654 has a molecular weight of 818.87 g/mol, XLogP of 9.23, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139140654 is sourced from PubChem (CID 139140654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).