2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine

C50H29FN4S2 — CID 130262626

IUPAC2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
SMILESFc1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C50H29FN4S2/c51-39-18-14-30(15-19-39)48-53-49(34-8-5-7-31(23-34)35-9-6-22-52-29-35)55-50(54-48)38-25-36(32-16-20-46-42(27-32)40-10-1-3-12-44(40)56-46)24-37(26-38)33-17-21-47-43(28-33)41-11-2-4-13-45(41)57-47/h1-29H
InChIKeyBBWDBRINLHVNFW-UHFFFAOYSA-N
MW768.94 g/mol
LogP14.14
Rot. Bonds6

About 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine (PubChem CID 130262626) has the molecular formula C50H29FN4S2 and a molecular weight of 768.94 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
PubChem CID130262626
Molecular FormulaC50H29FN4S2
Molecular Weight768.94 g/mol
Exact Mass768.18
IUPAC Name2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine
SMILESFc1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1
InChIInChI=1S/C50H29FN4S2/c51-39-18-14-30(15-19-39)48-53-49(34-8-5-7-31(23-34)35-9-6-22-52-29-35)55-50(54-48)38-25-36(32-16-20-46-42(27-32)40-10-1-3-12-44(40)56-46)24-37(26-38)33-17-21-47-43(28-33)41-11-2-4-13-45(41)57-47/h1-29H
InChIKeyBBWDBRINLHVNFW-UHFFFAOYSA-N
XLogP14.14
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.94
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine (CID 130262626) is 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine is Fc1ccc(-c2nc(-c3cccc(-c4cccnc4)c3)nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)n2)cc1.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine?
The InChIKey is BBWDBRINLHVNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29FN4S2/c51-39-18-14-30(15-19-39)48-53-49(34-8-5-7-31(23-34)35-9-6-22-52-29-35)55-50(54-48)38-25-36(32-16-20-46-42(27-32)40-10-1-3-12-44(40)56-46)24-37(26-38)33-17-21-47-43(28-33)41-11-2-4-13-45(41)57-47/h1-29H.
What are the key properties of 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine?
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine has a molecular weight of 768.94 g/mol, XLogP of 14.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(4-fluorophenyl)-6-(3-pyridin-3-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 130262626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).