dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride

C41H40Cl4N8Zn2 — CID 71473529

IUPACdizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride
SMILESCC#N.CC#N.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].[Zn+2].c1ccc(CN(Cc2ccccn2)c2ccc(Cc3ccc(N(Cc4ccccn4)Cc4ccccn4)cc3)cc2)nc1
InChIInChI=1S/C37H34N6.2C2H3N.4ClH.2Zn/c1-5-21-38-32(9-1)26-42(27-33-10-2-6-22-39-33)36-17-13-30(14-18-36)25-31-15-19-37(20-16-31)43(28-34-11-3-7-23-40-34)29-35-12-4-8-24-41-35;2*1-2-3;;;;;;/h1-24H,25-29H2;2*1H3;4*1H;;/q;;;;;;;2*+2/p-4
InChIKeyVXFQARQSUYQJSM-UHFFFAOYSA-J
MW917.42 g/mol
LogP-3.66
Rot. Bonds12

About dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride

dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride (PubChem CID 71473529) has the molecular formula C41H40Cl4N8Zn2 and a molecular weight of 917.42 g/mol. Its IUPAC name is dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride.

Molecular Properties

Compound Namedizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride
PubChem CID71473529
Molecular FormulaC41H40Cl4N8Zn2
Molecular Weight917.42 g/mol
Exact Mass912.07
IUPAC Namedizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride
SMILESCC#N.CC#N.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].[Zn+2].c1ccc(CN(Cc2ccccn2)c2ccc(Cc3ccc(N(Cc4ccccn4)Cc4ccccn4)cc3)cc2)nc1
InChIInChI=1S/C37H34N6.2C2H3N.4ClH.2Zn/c1-5-21-38-32(9-1)26-42(27-33-10-2-6-22-39-33)36-17-13-30(14-18-36)25-31-15-19-37(20-16-31)43(28-34-11-3-7-23-40-34)29-35-12-4-8-24-41-35;2*1-2-3;;;;;;/h1-24H,25-29H2;2*1H3;4*1H;;/q;;;;;;;2*+2/p-4
InChIKeyVXFQARQSUYQJSM-UHFFFAOYSA-J
XLogP-3.66
TPSA105.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500917.42
LogP ≤ 5-3.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride with MolForge

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Related Compounds

tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
CID 139129489
copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate
CID 139194979
(1R)-1-[5-[ethyl(pyridin-2-ylmethyl)amino]-2-pyridinyl]ethanol
CID 83132096
2-[ethyl(pyridin-2-ylmethyl)amino]pyrimidine-4-carbonitrile
CID 107544863
N,N-diethyl-4-[(pyridin-2-ylmethylamino)methyl]aniline
CID 834543
4-[[methyl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 43458236
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
6-[ethyl(pyridin-2-ylmethyl)amino]pyridazine-3-carbonitrile
CID 133419199
2-chloro-N-ethyl-N-(pyridin-2-ylmethyl)pyridin-4-amine
CID 102809534
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
5-fluoro-2-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
CID 55233709

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride?
The IUPAC name of dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride (CID 71473529) is dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride.
What is the SMILES notation for dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride?
The canonical SMILES for dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride is CC#N.CC#N.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].[Zn+2].c1ccc(CN(Cc2ccccn2)c2ccc(Cc3ccc(N(Cc4ccccn4)Cc4ccccn4)cc3)cc2)nc1.
What is the InChIKey of dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride?
The InChIKey is VXFQARQSUYQJSM-UHFFFAOYSA-J. The full InChI is InChI=1S/C37H34N6.2C2H3N.4ClH.2Zn/c1-5-21-38-32(9-1)26-42(27-33-10-2-6-22-39-33)36-17-13-30(14-18-36)25-31-15-19-37(20-16-31)43(28-34-11-3-7-23-40-34)29-35-12-4-8-24-41-35;2*1-2-3;;;;;;/h1-24H,25-29H2;2*1H3;4*1H;;/q;;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride?
dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride has a molecular weight of 917.42 g/mol, XLogP of -3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride is sourced from PubChem (CID 71473529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).