dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate)

C42H26F12N10O12S4Zn2 — CID 139137629

IUPACdizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].[Zn+2].c1cc(-n2ccc3cccnc32)nc(-n2ccc3cccnc32)c1.c1cc(-n2ccc3cccnc32)nc(-n2ccc3cccnc32)c1
InChIInChI=1S/2C19H13N5.4CHF3O3S.2Zn/c2*1-6-16(23-12-8-14-4-2-10-20-18(14)23)22-17(7-1)24-13-9-15-5-3-11-21-19(15)24;4*2-1(3,4)8(5,6)7;;/h2*1-13H;4*(H,5,6,7);;/q;;;;;;2*+2/p-4
InChIKeyHZMUPUOEFAKTGQ-UHFFFAOYSA-J
MW1349.75 g/mol
LogP7.72
Rot. Bonds4

About dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate)

dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate) (PubChem CID 139137629) has the molecular formula C42H26F12N10O12S4Zn2 and a molecular weight of 1349.75 g/mol. Its IUPAC name is dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate)
PubChem CID139137629
Molecular FormulaC42H26F12N10O12S4Zn2
Molecular Weight1349.75 g/mol
Exact Mass1345.90
IUPAC Namedizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].[Zn+2].c1cc(-n2ccc3cccnc32)nc(-n2ccc3cccnc32)c1.c1cc(-n2ccc3cccnc32)nc(-n2ccc3cccnc32)c1
InChIInChI=1S/2C19H13N5.4CHF3O3S.2Zn/c2*1-6-16(23-12-8-14-4-2-10-20-18(14)23)22-17(7-1)24-13-9-15-5-3-11-21-19(15)24;4*2-1(3,4)8(5,6)7;;/h2*1-13H;4*(H,5,6,7);;/q;;;;;;2*+2/p-4
InChIKeyHZMUPUOEFAKTGQ-UHFFFAOYSA-J
XLogP7.72
TPSA325.86 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.75
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate) 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 dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate) (CID 139137629) is dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].[Zn+2].c1cc(-n2ccc3cccnc32)nc(-n2ccc3cccnc32)c1.c1cc(-n2ccc3cccnc32)nc(-n2ccc3cccnc32)c1.
What is the InChIKey of dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate)?
The InChIKey is HZMUPUOEFAKTGQ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C19H13N5.4CHF3O3S.2Zn/c2*1-6-16(23-12-8-14-4-2-10-20-18(14)23)22-17(7-1)24-13-9-15-5-3-11-21-19(15)24;4*2-1(3,4)8(5,6)7;;/h2*1-13H;4*(H,5,6,7);;/q;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate)?
dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1349.75 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(1-(6-pyrrolo[2,3-b]pyridin-1-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139137629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).