tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate

C50H58Cu4N18S4 — CID 139054422

IUPACtetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate
SMILESC(=N/CCCNCc1cccc(CNCCC/N=C/c2ccc[n-]2)n1)\c1ccc[n-]1.C(=N/CCCNCc1cccc(CNCCC/N=C/c2ccc[n-]2)n1)\c1ccc[n-]1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C23H29N7.4CNS.4Cu/c2*1-6-22(18-26-12-4-10-24-16-20-8-2-14-28-20)30-23(7-1)19-27-13-5-11-25-17-21-9-3-15-29-21;4*2-1-3;;;;/h2*1-3,6-9,14-17,26-27H,4-5,10-13,18-19H2;;;;;;;;/q2*-2;4*-1;4*+2/b2*24-16+,25-17+;;;;;;;;
InChIKeyUVGVMRWWOVYESH-ASJNMHOWSA-N
MW1293.59 g/mol
LogP7.01
Rot. Bonds28

About tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate

tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate (PubChem CID 139054422) has the molecular formula C50H58Cu4N18S4 and a molecular weight of 1293.59 g/mol. Its IUPAC name is tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate.

Molecular Properties

Compound Nametetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate
PubChem CID139054422
Molecular FormulaC50H58Cu4N18S4
Molecular Weight1293.59 g/mol
Exact Mass1290.12
IUPAC Nametetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate
SMILESC(=N/CCCNCc1cccc(CNCCC/N=C/c2ccc[n-]2)n1)\c1ccc[n-]1.C(=N/CCCNCc1cccc(CNCCC/N=C/c2ccc[n-]2)n1)\c1ccc[n-]1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C23H29N7.4CNS.4Cu/c2*1-6-22(18-26-12-4-10-24-16-20-8-2-14-28-20)30-23(7-1)19-27-13-5-11-25-17-21-9-3-15-29-21;4*2-1-3;;;;/h2*1-3,6-9,14-17,26-27H,4-5,10-13,18-19H2;;;;;;;;/q2*-2;4*-1;4*+2/b2*24-16+,25-17+;;;;;;;;
InChIKeyUVGVMRWWOVYESH-ASJNMHOWSA-N
XLogP7.01
TPSA268.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.59
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate?
The IUPAC name of tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate (CID 139054422) is tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate.
What is the SMILES notation for tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate?
The canonical SMILES for tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate is C(=N/CCCNCc1cccc(CNCCC/N=C/c2ccc[n-]2)n1)\c1ccc[n-]1.C(=N/CCCNCc1cccc(CNCCC/N=C/c2ccc[n-]2)n1)\c1ccc[n-]1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate?
The InChIKey is UVGVMRWWOVYESH-ASJNMHOWSA-N. The full InChI is InChI=1S/2C23H29N7.4CNS.4Cu/c2*1-6-22(18-26-12-4-10-24-16-20-8-2-14-28-20)30-23(7-1)19-27-13-5-11-25-17-21-9-3-15-29-21;4*2-1-3;;;;/h2*1-3,6-9,14-17,26-27H,4-5,10-13,18-19H2;;;;;;;;/q2*-2;4*-1;4*+2/b2*24-16+,25-17+;;;;;;;;.
What are the key properties of tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate?
tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate has a molecular weight of 1293.59 g/mol, XLogP of 7.01, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate is sourced from PubChem (CID 139054422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).