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

C27H16F2N4O2 — CID 168736288

IUPAC4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione
SMILESCn1c(-c2ccccc2)nc2c1nc(C=C1C(=O)c3c(F)ccc(F)c3C1=O)n2-c1ccccc1
InChIInChI=1S/C27H16F2N4O2/c1-32-25(15-8-4-2-5-9-15)31-27-26(32)30-20(33(27)16-10-6-3-7-11-16)14-17-23(34)21-18(28)12-13-19(29)22(21)24(17)35/h2-14H,1H3
InChIKeyOXEOCRFWFQLRKR-UHFFFAOYSA-N
MW466.45 g/mol
LogP5.17
Rot. Bonds3

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

4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione (PubChem CID 168736288) has the molecular formula C27H16F2N4O2 and a molecular weight of 466.45 g/mol. Its IUPAC name is 4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione
PubChem CID168736288
Molecular FormulaC27H16F2N4O2
Molecular Weight466.45 g/mol
Exact Mass466.12
IUPAC Name4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione
SMILESCn1c(-c2ccccc2)nc2c1nc(C=C1C(=O)c3c(F)ccc(F)c3C1=O)n2-c1ccccc1
InChIInChI=1S/C27H16F2N4O2/c1-32-25(15-8-4-2-5-9-15)31-27-26(32)30-20(33(27)16-10-6-3-7-11-16)14-17-23(34)21-18(28)12-13-19(29)22(21)24(17)35/h2-14H,1H3
InChIKeyOXEOCRFWFQLRKR-UHFFFAOYSA-N
XLogP5.17
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', '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 4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione?
The IUPAC name of 4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione (CID 168736288) is 4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione is Cn1c(-c2ccccc2)nc2c1nc(C=C1C(=O)c3c(F)ccc(F)c3C1=O)n2-c1ccccc1.
What is the InChIKey of 4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione?
The InChIKey is OXEOCRFWFQLRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F2N4O2/c1-32-25(15-8-4-2-5-9-15)31-27-26(32)30-20(33(27)16-10-6-3-7-11-16)14-17-23(34)21-18(28)12-13-19(29)22(21)24(17)35/h2-14H,1H3.
What are the key properties of 4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione?
4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione has a molecular weight of 466.45 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-2-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 168736288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).