CID 177400061

C27H24N8Tl2 — CID 177400061

IUPAC—
SMILESC(c1nnn[nH]1)c1nnn[nH]1.c1ccc([Tl]c2ccccc2)cc1.c1ccc([Tl]c2ccccc2)cc1
InChIInChI=1S/4C6H5.C3H4N8.2Tl/c4*1-2-4-6-5-3-1;1(2-4-8-9-5-2)3-6-10-11-7-3;;/h4*1-5H;1H2,(H,4,5,8,9)(H,6,7,10,11);;
InChIKeyHGGKXZHEOGKMSH-UHFFFAOYSA-N
MW869.31 g/mol
LogP0.99
Rot. Bonds6

About CID 177400061

CID 177400061 (PubChem CID 177400061) has the molecular formula C27H24N8Tl2 and a molecular weight of 869.31 g/mol.

Molecular Properties

Compound NameCID 177400061
PubChem CID177400061
Molecular FormulaC27H24N8Tl2
Molecular Weight869.31 g/mol
Exact Mass870.16
IUPAC Name—
SMILESC(c1nnn[nH]1)c1nnn[nH]1.c1ccc([Tl]c2ccccc2)cc1.c1ccc([Tl]c2ccccc2)cc1
InChIInChI=1S/4C6H5.C3H4N8.2Tl/c4*1-2-4-6-5-3-1;1(2-4-8-9-5-2)3-6-10-11-7-3;;/h4*1-5H;1H2,(H,4,5,8,9)(H,6,7,10,11);;
InChIKeyHGGKXZHEOGKMSH-UHFFFAOYSA-N
XLogP0.99
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500869.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 177400061?
The IUPAC name of CID 177400061 (CID 177400061) is not available.
What is the SMILES notation for CID 177400061?
The canonical SMILES for CID 177400061 is C(c1nnn[nH]1)c1nnn[nH]1.c1ccc([Tl]c2ccccc2)cc1.c1ccc([Tl]c2ccccc2)cc1.
What is the InChIKey of CID 177400061?
The InChIKey is HGGKXZHEOGKMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H5.C3H4N8.2Tl/c4*1-2-4-6-5-3-1;1(2-4-8-9-5-2)3-6-10-11-7-3;;/h4*1-5H;1H2,(H,4,5,8,9)(H,6,7,10,11);;.
What are the key properties of CID 177400061?
CID 177400061 has a molecular weight of 869.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177400061 is sourced from PubChem (CID 177400061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).