dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate

C100H80Cl4N14O18Zn2 — CID 139197959

About dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate

dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate (PubChem CID 139197959) has the molecular formula C100H80Cl4N14O18Zn2 and a molecular weight of 2038.41 g/mol. Its IUPAC name is dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate.

Molecular Properties

• Compound Name: dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate
• PubChem CID: 139197959
• Molecular Formula: C100H80Cl4N14O18Zn2
• Molecular Weight: 2038.41 g/mol
• Exact Mass: 2032.31
• IUPAC Name: dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate
• SMILES: CCCCOc1cc(/C=C/c2ccncc2)c(OCCCC)cc1/C=C/c1ccncc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C28H32N2O2.6C12H8N2.4ClHO4.2Zn/c1-3-5-19-31-27-21-26(10-8-24-13-17-30-18-14-24)28(32-20-6-4-2)22-25(27)9-7-23-11-15-29-16-12-23;6*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*2-1(3,4)5;;/h7-18,21-22H,3-6,19-20H2,1-2H3;6*1-8H;4*(H,2,3,4,5);;/q;;;;;;;;;;;2*+2/p-4/b9-7+,10-8+
• InChIKey: MXQIFBBBAIUBCX-RAIGNMOOSA-J
• XLogP: 4.84
• TPSA: 567.88 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2038.41
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate?

The IUPAC name of dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate (CID 139197959) is dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate.

What is the SMILES notation for dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate?

The canonical SMILES for dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate is CCCCOc1cc(/C=C/c2ccncc2)c(OCCCC)cc1/C=C/c1ccncc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate?

The InChIKey is MXQIFBBBAIUBCX-RAIGNMOOSA-J. The full InChI is InChI=1S/C28H32N2O2.6C12H8N2.4ClHO4.2Zn/c1-3-5-19-31-27-21-26(10-8-24-13-17-30-18-14-24)28(32-20-6-4-2)22-25(27)9-7-23-11-15-29-16-12-23;6*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*2-1(3,4)5;;/h7-18,21-22H,3-6,19-20H2,1-2H3;6*1-8H;4*(H,2,3,4,5);;/q;;;;;;;;;;;2*+2/p-4/b9-7+,10-8+;;;;;;;;;;;;.

What are the key properties of dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate?

dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate has a molecular weight of 2038.41 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine;hexakis(1,10-phenanthroline);tetraperchlorate is sourced from PubChem (CID 139197959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).