tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane

C54H27F12InN6O3 — CID 153419622

About tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane

tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane (PubChem CID 153419622) has the molecular formula C54H27F12InN6O3 and a molecular weight of 1150.64 g/mol. Its IUPAC name is tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane.

Molecular Properties

• Compound Name: tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane
• PubChem CID: 153419622
• Molecular Formula: C54H27F12InN6O3
• Molecular Weight: 1150.64 g/mol
• Exact Mass: 1150.10
• IUPAC Name: tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane
• SMILES: C#CCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2cccn2[In](n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCC#C)c(F)c2F)n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCC#C)c(F)c2F)c(F)c1F
• InChI: InChI=1S/3C18H9F4N2O.In/c3*1-2-9-25-18-16(21)14(19)13(15(20)17(18)22)12(10-5-3-7-23-10)11-6-4-8-24-11;/h3*1,3-8H,9H2;/q3*-1;+3/b3*12-10+
• InChIKey: ROAHKGPBUUREHO-KDDVYIQXSA-N
• XLogP: 10.93
• TPSA: 79.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.64
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane?

The IUPAC name of tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane (CID 153419622) is tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane.

What is the SMILES notation for tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane?

The canonical SMILES for tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane is C#CCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2cccn2[In](n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCC#C)c(F)c2F)n2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCC#C)c(F)c2F)c(F)c1F.

What is the InChIKey of tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane?

The InChIKey is ROAHKGPBUUREHO-KDDVYIQXSA-N. The full InChI is InChI=1S/3C18H9F4N2O.In/c3*1-2-9-25-18-16(21)14(19)13(15(20)17(18)22)12(10-5-3-7-23-10)11-6-4-8-24-11;/h3*1,3-8H,9H2;/q3*-1;+3/b3*12-10+;.

What are the key properties of tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane?

tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane has a molecular weight of 1150.64 g/mol, XLogP of 10.93, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]indigane is sourced from PubChem (CID 153419622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).