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

C41H31F2N3 — CID 90068493

IUPAC2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)C2=C(c3ccc(-c4cc(F)cc(F)c4)cc31)C(C)(C)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12
InChIInChI=1S/C41H31F2N3/c1-40(2)33-21-26(28-19-29(42)23-30(43)20-28)15-17-31(33)35-36(40)32-18-16-27(22-34(32)41(35,3)4)39-45-37(24-11-7-5-8-12-24)44-38(46-39)25-13-9-6-10-14-25/h5-23H,1-4H3
InChIKeyKUKIGJLNJAGXTB-UHFFFAOYSA-N
MW603.72 g/mol
LogP10.31
Rot. Bonds4

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

2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 90068493) has the molecular formula C41H31F2N3 and a molecular weight of 603.72 g/mol. Its IUPAC name is 2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID90068493
Molecular FormulaC41H31F2N3
Molecular Weight603.72 g/mol
Exact Mass603.25
IUPAC Name2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)C2=C(c3ccc(-c4cc(F)cc(F)c4)cc31)C(C)(C)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12
InChIInChI=1S/C41H31F2N3/c1-40(2)33-21-26(28-19-29(42)23-30(43)20-28)15-17-31(33)35-36(40)32-18-16-27(22-34(32)41(35,3)4)39-45-37(24-11-7-5-8-12-24)44-38(46-39)25-13-9-6-10-14-25/h5-23H,1-4H3
InChIKeyKUKIGJLNJAGXTB-UHFFFAOYSA-N
XLogP10.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 90068493) is 2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)C2=C(c3ccc(-c4cc(F)cc(F)c4)cc31)C(C)(C)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc12.
What is the InChIKey of 2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KUKIGJLNJAGXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31F2N3/c1-40(2)33-21-26(28-19-29(42)23-30(43)20-28)15-17-31(33)35-36(40)32-18-16-27(22-34(32)41(35,3)4)39-45-37(24-11-7-5-8-12-24)44-38(46-39)25-13-9-6-10-14-25/h5-23H,1-4H3.
What are the key properties of 2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine?
2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 603.72 g/mol, XLogP of 10.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 90068493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).