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

C36H19F8N5O2 — CID 139379103

IUPAC2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine
SMILESC#CCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2cccn2Nn2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCC#C)c(F)c2F)c(F)c1F
InChIInChI=1S/C36H19F8N5O2/c1-3-17-50-35-31(41)27(37)25(28(38)32(35)42)23(19-9-5-13-45-19)21-11-7-15-48(21)47-49-16-8-12-22(49)24(20-10-6-14-46-20)26-29(39)33(43)36(51-18-4-2)34(44)30(26)40/h1-2,5-16,47H,17-18H2/b23-19+,24-20+
InChIKeyXZCSIGJIXQAQQX-BLVCXSLXSA-N
MW705.57 g/mol
LogP7.23
Rot. Bonds10

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

2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine (PubChem CID 139379103) has the molecular formula C36H19F8N5O2 and a molecular weight of 705.57 g/mol. Its IUPAC name is 2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine.

Molecular Properties

Compound Name2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine
PubChem CID139379103
Molecular FormulaC36H19F8N5O2
Molecular Weight705.57 g/mol
Exact Mass705.14
IUPAC Name2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine
SMILESC#CCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2cccn2Nn2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCC#C)c(F)c2F)c(F)c1F
InChIInChI=1S/C36H19F8N5O2/c1-3-17-50-35-31(41)27(37)25(28(38)32(35)42)23(19-9-5-13-45-19)21-11-7-15-48(21)47-49-16-8-12-22(49)24(20-10-6-14-46-20)26-29(39)33(43)36(51-18-4-2)34(44)30(26)40/h1-2,5-16,47H,17-18H2/b23-19+,24-20+
InChIKeyXZCSIGJIXQAQQX-BLVCXSLXSA-N
XLogP7.23
TPSA65.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.57
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine?
The IUPAC name of 2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine (CID 139379103) is 2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine.
What is the SMILES notation for 2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine?
The canonical SMILES for 2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine is C#CCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2cccn2Nn2cccc2/C(=C2/C=CC=N2)c2c(F)c(F)c(OCC#C)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine?
The InChIKey is XZCSIGJIXQAQQX-BLVCXSLXSA-N. The full InChI is InChI=1S/C36H19F8N5O2/c1-3-17-50-35-31(41)27(37)25(28(38)32(35)42)23(19-9-5-13-45-19)21-11-7-15-48(21)47-49-16-8-12-22(49)24(20-10-6-14-46-20)26-29(39)33(43)36(51-18-4-2)34(44)30(26)40/h1-2,5-16,47H,17-18H2/b23-19+,24-20+.
What are the key properties of 2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine?
2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine has a molecular weight of 705.57 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]-N-[2-[(Z)-pyrrol-2-ylidene-(2,3,5,6-tetrafluoro-4-prop-2-ynoxyphenyl)methyl]pyrrol-1-yl]pyrrol-1-amine is sourced from PubChem (CID 139379103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).