acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate

C38H39Cl2N7O8Pb — CID 139127105

IUPACacetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate
SMILESCC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Pb+2].c1ccc2nc(CN3CCN(Cc4ccc5ccccc5n4)CCN(Cc4ccc5ccccc5n4)CC3)ccc2c1
InChIInChI=1S/C36H36N6.C2H3N.2ClHO4.Pb/c1-4-10-34-28(7-1)13-16-31(37-34)25-40-19-21-41(26-32-17-14-29-8-2-5-11-35(29)38-32)23-24-42(22-20-40)27-33-18-15-30-9-3-6-12-36(30)39-33;1-2-3;2*2-1(3,4)5;/h1-18H,19-27H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyJWIIMCXYBODFMF-UHFFFAOYSA-L
MW999.88 g/mol
LogP-3.21
Rot. Bonds6

About acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate

acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate (PubChem CID 139127105) has the molecular formula C38H39Cl2N7O8Pb and a molecular weight of 999.88 g/mol. Its IUPAC name is acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate.

Molecular Properties

Compound Nameacetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate
PubChem CID139127105
Molecular FormulaC38H39Cl2N7O8Pb
Molecular Weight999.88 g/mol
Exact Mass999.20
IUPAC Nameacetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate
SMILESCC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Pb+2].c1ccc2nc(CN3CCN(Cc4ccc5ccccc5n4)CCN(Cc4ccc5ccccc5n4)CC3)ccc2c1
InChIInChI=1S/C36H36N6.C2H3N.2ClHO4.Pb/c1-4-10-34-28(7-1)13-16-31(37-34)25-40-19-21-41(26-32-17-14-29-8-2-5-11-35(29)38-32)23-24-42(22-20-40)27-33-18-15-30-9-3-6-12-36(30)39-33;1-2-3;2*2-1(3,4)5;/h1-18H,19-27H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyJWIIMCXYBODFMF-UHFFFAOYSA-L
XLogP-3.21
TPSA256.66 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.88
LogP ≤ 5-3.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate?
The IUPAC name of acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate (CID 139127105) is acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate.
What is the SMILES notation for acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate?
The canonical SMILES for acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate is CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Pb+2].c1ccc2nc(CN3CCN(Cc4ccc5ccccc5n4)CCN(Cc4ccc5ccccc5n4)CC3)ccc2c1.
What is the InChIKey of acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate?
The InChIKey is JWIIMCXYBODFMF-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H36N6.C2H3N.2ClHO4.Pb/c1-4-10-34-28(7-1)13-16-31(37-34)25-40-19-21-41(26-32-17-14-29-8-2-5-11-35(29)38-32)23-24-42(22-20-40)27-33-18-15-30-9-3-6-12-36(30)39-33;1-2-3;2*2-1(3,4)5;/h1-18H,19-27H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2.
What are the key properties of acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate?
acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate has a molecular weight of 999.88 g/mol, XLogP of -3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[[4,7-bis(quinolin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]quinoline;lead(2+);diperchlorate is sourced from PubChem (CID 139127105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).