dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)

C48H88N16Zn2 — CID 57372956

About dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)

dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane) (PubChem CID 57372956) has the molecular formula C48H88N16Zn2 and a molecular weight of 1020.12 g/mol. Its IUPAC name is dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane).

Molecular Properties

• Compound Name: dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)
• PubChem CID: 57372956
• Molecular Formula: C48H88N16Zn2
• Molecular Weight: 1020.12 g/mol
• Exact Mass: 1016.60
• IUPAC Name: dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)
• SMILES: [Zn+2].[Zn+2].c1cc(CN2CCNCC[N-]CCNCC2)ccc1CN1CCNCC[N-]CCNCC1.c1cc(CN2CCNCC[N-]CCNCC2)ccc1CN1CCNCC[N-]CCNCC1
• InChI: InChI=1S/2C24H44N8.2Zn/c2*1-2-24(22-32-19-15-29-11-7-26-8-12-30-16-20-32)4-3-23(1)21-31-17-13-27-9-5-25-6-10-28-14-18-31;;/h2*1-4,27-30H,5-22H2;;/q2*-2;2*+2
• InChIKey: CXNLUIMNHWQGSI-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 165.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.12
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)?

The IUPAC name of dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane) (CID 57372956) is dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane).

What is the SMILES notation for dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)?

The canonical SMILES for dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane) is [Zn+2].[Zn+2].c1cc(CN2CCNCC[N-]CCNCC2)ccc1CN1CCNCC[N-]CCNCC1.c1cc(CN2CCNCC[N-]CCNCC2)ccc1CN1CCNCC[N-]CCNCC1.

What is the InChIKey of dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)?

The InChIKey is CXNLUIMNHWQGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H44N8.2Zn/c2*1-2-24(22-32-19-15-29-11-7-26-8-12-30-16-20-32)4-3-23(1)21-31-17-13-27-9-5-25-6-10-28-14-18-31;;/h2*1-4,27-30H,5-22H2;;/q2*-2;2*+2.

What are the key properties of dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane)?

dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane) has a molecular weight of 1020.12 g/mol, XLogP of 0.84, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc bis(1-[[4-(1,4,10-triaza-7-azanidacyclododec-1-ylmethyl)phenyl]methyl]-1,4,10-triaza-7-azanidacyclododecane) is sourced from PubChem (CID 57372956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).