2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium)

C32H30N6O6V2-10 — CID 139143407

IUPAC2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium)
SMILES[O-2].[O-2].[O-2].[O-2].[O-]c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])cc1CN(Cc1ccccn1)Cc1ccccn1.[V].[V]
InChIInChI=1S/C32H32N6O2.4O.2V/c39-31-18-26(20-38(23-29-11-3-7-15-35-29)24-30-12-4-8-16-36-30)32(40)17-25(31)19-37(21-27-9-1-5-13-33-27)22-28-10-2-6-14-34-28;;;;;;/h1-18,39-40H,19-24H2;;;;;;/q;4*-2;;/p-2
InChIKeyMLCSTGBOCQEEPQ-UHFFFAOYSA-L
MW696.52 g/mol
LogP3.34
Rot. Bonds12

About 2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium)

2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium) (PubChem CID 139143407) has the molecular formula C32H30N6O6V2-10 and a molecular weight of 696.52 g/mol. Its IUPAC name is 2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium).

Molecular Properties

Compound Name2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium)
PubChem CID139143407
Molecular FormulaC32H30N6O6V2-10
Molecular Weight696.52 g/mol
Exact Mass696.12
IUPAC Name2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium)
SMILES[O-2].[O-2].[O-2].[O-2].[O-]c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])cc1CN(Cc1ccccn1)Cc1ccccn1.[V].[V]
InChIInChI=1S/C32H32N6O2.4O.2V/c39-31-18-26(20-38(23-29-11-3-7-15-35-29)24-30-12-4-8-16-36-30)32(40)17-25(31)19-37(21-27-9-1-5-13-33-27)22-28-10-2-6-14-34-28;;;;;;/h1-18,39-40H,19-24H2;;;;;;/q;4*-2;;/p-2
InChIKeyMLCSTGBOCQEEPQ-UHFFFAOYSA-L
XLogP3.34
TPSA218.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium)?
The IUPAC name of 2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium) (CID 139143407) is 2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium).
What is the SMILES notation for 2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium)?
The canonical SMILES for 2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium) is [O-2].[O-2].[O-2].[O-2].[O-]c1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])cc1CN(Cc1ccccn1)Cc1ccccn1.[V].[V].
What is the InChIKey of 2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium)?
The InChIKey is MLCSTGBOCQEEPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H32N6O2.4O.2V/c39-31-18-26(20-38(23-29-11-3-7-15-35-29)24-30-12-4-8-16-36-30)32(40)17-25(31)19-37(21-27-9-1-5-13-33-27)22-28-10-2-6-14-34-28;;;;;;/h1-18,39-40H,19-24H2;;;;;;/q;4*-2;;/p-2.
What are the key properties of 2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium)?
2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium) has a molecular weight of 696.52 g/mol, XLogP of 3.34, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]benzene-1,4-diolate;tetrakis(oxygen(2-));bis(vanadium) is sourced from PubChem (CID 139143407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).