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

C54H33F12InN6O3 — CID 153419634

IUPACtris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)methyl]pyrrol-1-yl]indigane
SMILESC=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
InChIInChI=1S/3C18H11F4N2O.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*2-8H,1,9H2;/q3*-1;+3/b3*12-10+;
InChIKeyXZAOIENTPFNWFQ-KDDVYIQXSA-N
MW1156.69 g/mol
LogP12.58
Rot. Bonds18

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

tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)methyl]pyrrol-1-yl]indigane (PubChem CID 153419634) has the molecular formula C54H33F12InN6O3 and a molecular weight of 1156.69 g/mol. Its IUPAC name is tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)methyl]pyrrol-1-yl]indigane.

Molecular Properties

Compound Nametris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)methyl]pyrrol-1-yl]indigane
PubChem CID153419634
Molecular FormulaC54H33F12InN6O3
Molecular Weight1156.69 g/mol
Exact Mass1156.15
IUPAC Nametris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)methyl]pyrrol-1-yl]indigane
SMILESC=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
InChIInChI=1S/3C18H11F4N2O.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*2-8H,1,9H2;/q3*-1;+3/b3*12-10+;
InChIKeyXZAOIENTPFNWFQ-KDDVYIQXSA-N
XLogP12.58
TPSA79.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.69
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide
CID 155538060
8-[2,2-Difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139182510
2-(2,3,4,5,6-Pentafluorophenyl)-3-(4-phenylmethoxyphenyl)-6-pyridin-2-ylpyridine
CID 162398337
8-[5-[[3-(2,2-Difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-4-phenylmethoxyphenyl]methyl]-2-phenylmethoxyphenyl]-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 168306263
5-(4-Pyridyl)-10,15,20-tris(4-n-hexadecyloxyphenyl)porphyrin
CID 136806505
{Tris[5-(4-butyloxytetrafluorophenyl)dipyrrin]}-iron(III)
CID 139173273
5-(4-Decoxy-3-fluorophenyl)-2-(2-fluoro-4-phenylmethoxyphenyl)pyridine
CID 19700158
2-[4-[4-[[4-(4-Ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383458
2-[4-[[4-[4-(4-Ethoxy-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine
CID 58383491
2-But-3-enyl-5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]pyridine
CID 67733074
5-[4-[2-[4-(2,3-Difluoro-4-heptoxyphenyl)phenyl]ethyl]-2,3-difluorophenyl]-2-methylpyridine
CID 68368660
5-[4-[2-[4-(2,3-Difluoro-4-hexoxyphenyl)phenyl]ethyl]-2,3-difluorophenyl]-2-methylpyridine
CID 68368662

Frequently Asked Questions

What is the IUPAC name of tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)methyl]pyrrol-1-yl]indigane?
The IUPAC name of tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)methyl]pyrrol-1-yl]indigane (CID 153419634) is tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)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-enoxyphenyl)methyl]pyrrol-1-yl]indigane?
The canonical SMILES for tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)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-enoxyphenyl)methyl]pyrrol-1-yl]indigane?
The InChIKey is XZAOIENTPFNWFQ-KDDVYIQXSA-N. The full InChI is InChI=1S/3C18H11F4N2O.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*2-8H,1,9H2;/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-enoxyphenyl)methyl]pyrrol-1-yl]indigane?
tris[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-enoxyphenyl)methyl]pyrrol-1-yl]indigane has a molecular weight of 1156.69 g/mol, XLogP of 12.58, 18 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-enoxyphenyl)methyl]pyrrol-1-yl]indigane is sourced from PubChem (CID 153419634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).