2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine

C57H44F2N4 — CID 130376269

IUPAC2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)n4)cn3)cc2C(C)(C)C1(F)F
InChIInChI=1S/C57H44F2N4/c1-55(2)49-29-27-45(35-50(49)56(3,4)57(55,58)59)51-30-28-48(36-60-51)54-62-52(46-25-13-23-43(33-46)41-21-11-19-39(31-41)37-15-7-5-8-16-37)61-53(63-54)47-26-14-24-44(34-47)42-22-12-20-40(32-42)38-17-9-6-10-18-38/h5-36H,1-4H3
InChIKeyIDKZCHCRMVILSX-UHFFFAOYSA-N
MW823.00 g/mol
LogP14.81
Rot. Bonds8

About 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine

2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 130376269) has the molecular formula C57H44F2N4 and a molecular weight of 823.00 g/mol. Its IUPAC name is 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
PubChem CID130376269
Molecular FormulaC57H44F2N4
Molecular Weight823.00 g/mol
Exact Mass822.35
IUPAC Name2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)n4)cn3)cc2C(C)(C)C1(F)F
InChIInChI=1S/C57H44F2N4/c1-55(2)49-29-27-45(35-50(49)56(3,4)57(55,58)59)51-30-28-48(36-60-51)54-62-52(46-25-13-23-43(33-46)41-21-11-19-39(31-41)37-15-7-5-8-16-37)61-53(63-54)47-26-14-24-44(34-47)42-22-12-20-40(32-42)38-17-9-6-10-18-38/h5-36H,1-4H3
InChIKeyIDKZCHCRMVILSX-UHFFFAOYSA-N
XLogP14.81
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-(2-methylphenyl)-6-phenyl-1,3,5-triazine
CID 118857536
2-(3-phenylphenyl)-5-[6-(3-phenylphenyl)-3-pyridinyl]pyridine
CID 59629353
2-phenyl-4-(4-phenylphenyl)-6-[3-(5-pyridin-3-yl-2-pyridinyl)phenyl]-1,3,5-triazine
CID 134380944
2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4,6-dimethylpyrimidine
CID 118857218
2,4-diphenyl-6-[3-[4-(6-pyridin-4-yl-3-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 134380937
2-phenyl-4-(4-phenylphenyl)-6-[3-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-3-pyridinyl]phenyl]-1,3,5-triazine
CID 171832611
2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-phenylphenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 140838721
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(6-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 134380773
2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)phenyl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 153438954
2-(4-phenylphenyl)-4-(6-phenyl-3-pyridinyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 146632433
2-[9,9-dimethyl-6-(6-pyridin-3-yl-3-pyridinyl)fluoren-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134380834
2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 140838695

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine (CID 130376269) is 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine is CC1(C)c2ccc(-c3ccc(-c4nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)n4)cn3)cc2C(C)(C)C1(F)F.
What is the InChIKey of 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is IDKZCHCRMVILSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44F2N4/c1-55(2)49-29-27-45(35-50(49)56(3,4)57(55,58)59)51-30-28-48(36-60-51)54-62-52(46-25-13-23-43(33-46)41-21-11-19-39(31-41)37-15-7-5-8-16-37)61-53(63-54)47-26-14-24-44(34-47)42-22-12-20-40(32-42)38-17-9-6-10-18-38/h5-36H,1-4H3.
What are the key properties of 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?
2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 823.00 g/mol, XLogP of 14.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 130376269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).