2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine

C36H28F2N2 — CID 90068505

IUPAC2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine
SMILESCC1(C)C2=C(c3ccc(-c4cc(F)cc(F)c4)cc31)C(C)(C)c1cc(-c3cccc(-c4ccncc4)n3)ccc12
InChIInChI=1S/C36H28F2N2/c1-35(2)29-18-22(24-16-25(37)20-26(38)17-24)8-10-27(29)33-34(35)28-11-9-23(19-30(28)36(33,3)4)32-7-5-6-31(40-32)21-12-14-39-15-13-21/h5-20H,1-4H3
InChIKeyZTCMWOZMQCAJKR-UHFFFAOYSA-N
MW526.63 g/mol
LogP9.25
Rot. Bonds3

About 2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine

2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine (PubChem CID 90068505) has the molecular formula C36H28F2N2 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine.

Molecular Properties

Compound Name2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine
PubChem CID90068505
Molecular FormulaC36H28F2N2
Molecular Weight526.63 g/mol
Exact Mass526.22
IUPAC Name2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine
SMILESCC1(C)C2=C(c3ccc(-c4cc(F)cc(F)c4)cc31)C(C)(C)c1cc(-c3cccc(-c4ccncc4)n3)ccc12
InChIInChI=1S/C36H28F2N2/c1-35(2)29-18-22(24-16-25(37)20-26(38)17-24)8-10-27(29)33-34(35)28-11-9-23(19-30(28)36(33,3)4)32-7-5-6-31(40-32)21-12-14-39-15-13-21/h5-20H,1-4H3
InChIKeyZTCMWOZMQCAJKR-UHFFFAOYSA-N
XLogP9.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine?
The IUPAC name of 2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine (CID 90068505) is 2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine.
What is the SMILES notation for 2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine?
The canonical SMILES for 2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine is CC1(C)C2=C(c3ccc(-c4cc(F)cc(F)c4)cc31)C(C)(C)c1cc(-c3cccc(-c4ccncc4)n3)ccc12.
What is the InChIKey of 2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine?
The InChIKey is ZTCMWOZMQCAJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F2N2/c1-35(2)29-18-22(24-16-25(37)20-26(38)17-24)8-10-27(29)33-34(35)28-11-9-23(19-30(28)36(33,3)4)32-7-5-6-31(40-32)21-12-14-39-15-13-21/h5-20H,1-4H3.
What are the key properties of 2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine?
2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine has a molecular weight of 526.63 g/mol, XLogP of 9.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-7-yl]-6-pyridin-4-ylpyridine is sourced from PubChem (CID 90068505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).