2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine

C55H39FN4 — CID 118857411

IUPAC2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
SMILESFc1cc(-c2nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)n2)cnc1-c1ccc2c(c1)C1CCC2C1
InChIInChI=1S/C55H39FN4/c56-51-33-48(34-57-52(51)45-25-26-49-43-23-24-44(31-43)50(49)32-45)55-59-53(46-21-9-19-41(29-46)39-17-7-15-37(27-39)35-11-3-1-4-12-35)58-54(60-55)47-22-10-20-42(30-47)40-18-8-16-38(28-40)36-13-5-2-6-14-36/h1-22,25-30,32-34,43-44H,23-24,31H2
InChIKeyNGDPMZPIBAELQT-UHFFFAOYSA-N
MW774.94 g/mol
LogP14.11
Rot. Bonds8

About 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine

2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 118857411) has the molecular formula C55H39FN4 and a molecular weight of 774.94 g/mol. Its IUPAC name is 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
PubChem CID118857411
Molecular FormulaC55H39FN4
Molecular Weight774.94 g/mol
Exact Mass774.32
IUPAC Name2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
SMILESFc1cc(-c2nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)n2)cnc1-c1ccc2c(c1)C1CCC2C1
InChIInChI=1S/C55H39FN4/c56-51-33-48(34-57-52(51)45-25-26-49-43-23-24-44(31-43)50(49)32-45)55-59-53(46-21-9-19-41(29-46)39-17-7-15-37(27-39)35-11-3-1-4-12-35)58-54(60-55)47-22-10-20-42(30-47)40-18-8-16-38(28-40)36-13-5-2-6-14-36/h1-22,25-30,32-34,43-44H,23-24,31H2
InChIKeyNGDPMZPIBAELQT-UHFFFAOYSA-N
XLogP14.11
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.94
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine (CID 118857411) is 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine is Fc1cc(-c2nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)n2)cnc1-c1ccc2c(c1)C1CCC2C1.
What is the InChIKey of 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is NGDPMZPIBAELQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39FN4/c56-51-33-48(34-57-52(51)45-25-26-49-43-23-24-44(31-43)50(49)32-45)55-59-53(46-21-9-19-41(29-46)39-17-7-15-37(27-39)35-11-3-1-4-12-35)58-54(60-55)47-22-10-20-42(30-47)40-18-8-16-38(28-40)36-13-5-2-6-14-36/h1-22,25-30,32-34,43-44H,23-24,31H2.
What are the key properties of 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine?
2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 774.94 g/mol, XLogP of 14.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 118857411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).