4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione

C28H15F4N3O2 — CID 168736048

IUPAC4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione
SMILESCn1c(-c2ccccc2)cc2c1nc(C=C1C(=O)c3c(F)c(F)c(F)c(F)c3C1=O)n2-c1ccccc1
InChIInChI=1S/C28H15F4N3O2/c1-34-17(14-8-4-2-5-9-14)13-18-28(34)33-19(35(18)15-10-6-3-7-11-15)12-16-26(36)20-21(27(16)37)23(30)25(32)24(31)22(20)29/h2-13H,1H3
InChIKeyGWZZOPFLUXYQQK-UHFFFAOYSA-N
MW501.44 g/mol
LogP6.05
Rot. Bonds3

About 4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione

4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione (PubChem CID 168736048) has the molecular formula C28H15F4N3O2 and a molecular weight of 501.44 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione
PubChem CID168736048
Molecular FormulaC28H15F4N3O2
Molecular Weight501.44 g/mol
Exact Mass501.11
IUPAC Name4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione
SMILESCn1c(-c2ccccc2)cc2c1nc(C=C1C(=O)c3c(F)c(F)c(F)c(F)c3C1=O)n2-c1ccccc1
InChIInChI=1S/C28H15F4N3O2/c1-34-17(14-8-4-2-5-9-14)13-18-28(34)33-19(35(18)15-10-6-3-7-11-15)12-16-26(36)20-21(27(16)37)23(30)25(32)24(31)22(20)29/h2-13H,1H3
InChIKeyGWZZOPFLUXYQQK-UHFFFAOYSA-N
XLogP6.05
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione?
The IUPAC name of 4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione (CID 168736048) is 4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione is Cn1c(-c2ccccc2)cc2c1nc(C=C1C(=O)c3c(F)c(F)c(F)c(F)c3C1=O)n2-c1ccccc1.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione?
The InChIKey is GWZZOPFLUXYQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F4N3O2/c1-34-17(14-8-4-2-5-9-14)13-18-28(34)33-19(35(18)15-10-6-3-7-11-15)12-16-26(36)20-21(27(16)37)23(30)25(32)24(31)22(20)29/h2-13H,1H3.
What are the key properties of 4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione?
4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione has a molecular weight of 501.44 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 168736048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).