tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane

C57H45F12GaN6O3 — CID 153419623

About tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane

tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane (PubChem CID 153419623) has the molecular formula C57H45F12GaN6O3 and a molecular weight of 1159.72 g/mol. Its IUPAC name is tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane.

Molecular Properties

• Compound Name: tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane
• PubChem CID: 153419623
• Molecular Formula: C57H45F12GaN6O3
• Molecular Weight: 1159.72 g/mol
• Exact Mass: 1158.26
• IUPAC Name: tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane
• SMILES: CCCCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2cccn2[Ga](n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCCCC)c(F)c2F)n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCCCC)c(F)c2F)c(F)c1F
• InChI: InChI=1S/3C19H15F4N2O.Ga/c3*1-2-3-10-26-19-17(22)15(20)14(16(21)18(19)23)13(11-6-4-8-24-11)12-7-5-9-25-12;/h3*4-9H,2-3,10H2,1H3;/q3*-1;+3/b3*13-11+
• InChIKey: KLDOSFDMPIVZHU-PJYAFCPVSA-N
• XLogP: 14.43
• TPSA: 79.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.72
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane?

The IUPAC name of tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane (CID 153419623) is tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane.

What is the SMILES notation for tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane?

The canonical SMILES for tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane is CCCCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2cccn2[Ga](n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCCCC)c(F)c2F)n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCCCC)c(F)c2F)c(F)c1F.

What is the InChIKey of tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane?

The InChIKey is KLDOSFDMPIVZHU-PJYAFCPVSA-N. The full InChI is InChI=1S/3C19H15F4N2O.Ga/c3*1-2-3-10-26-19-17(22)15(20)14(16(21)18(19)23)13(11-6-4-8-24-11)12-7-5-9-25-12;/h3*4-9H,2-3,10H2,1H3;/q3*-1;+3/b3*13-11+;.

What are the key properties of tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane?

tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane has a molecular weight of 1159.72 g/mol, XLogP of 14.43, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris[2-[(Z)-(4-butoxy-2,3,5,6-tetrafluorophenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-yl]gallane is sourced from PubChem (CID 153419623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).