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2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine

C48H27FN4OS — CID 155096713

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
SMILESFc1cc(-c2nc(-c3cccc4c3oc3cc(-c5ccccc5)ccc34)nc(-c3cccc4c3sc3cc(-c5cccnc5)ccc34)n2)c2ccccc2c1
InChIInChI=1S/C48H27FN4OS/c49-33-23-31-11-4-5-13-34(31)41(26-33)48-52-46(39-16-6-14-37-35-20-18-29(24-42(35)54-44(37)39)28-9-2-1-3-10-28)51-47(53-48)40-17-7-15-38-36-21-19-30(25-43(36)55-45(38)40)32-12-8-22-50-27-32/h1-27H
InChIKeyFQBLEHYVHURCRQ-UHFFFAOYSA-N
MW726.84 g/mol
LogP13.16
Rot. Bonds5

About 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine

2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine (PubChem CID 155096713) has the molecular formula C48H27FN4OS and a molecular weight of 726.84 g/mol. Its IUPAC name is 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
PubChem CID155096713
Molecular FormulaC48H27FN4OS
Molecular Weight726.84 g/mol
Exact Mass726.19
IUPAC Name2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
SMILESFc1cc(-c2nc(-c3cccc4c3oc3cc(-c5ccccc5)ccc34)nc(-c3cccc4c3sc3cc(-c5cccnc5)ccc34)n2)c2ccccc2c1
InChIInChI=1S/C48H27FN4OS/c49-33-23-31-11-4-5-13-34(31)41(26-33)48-52-46(39-16-6-14-37-35-20-18-29(24-42(35)54-44(37)39)28-9-2-1-3-10-28)51-47(53-48)40-17-7-15-38-36-21-19-30(25-43(36)55-45(38)40)32-12-8-22-50-27-32/h1-27H
InChIKeyFQBLEHYVHURCRQ-UHFFFAOYSA-N
XLogP13.16
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine?
The IUPAC name of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine (CID 155096713) is 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine is Fc1cc(-c2nc(-c3cccc4c3oc3cc(-c5ccccc5)ccc34)nc(-c3cccc4c3sc3cc(-c5cccnc5)ccc34)n2)c2ccccc2c1.
What is the InChIKey of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine?
The InChIKey is FQBLEHYVHURCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27FN4OS/c49-33-23-31-11-4-5-13-34(31)41(26-33)48-52-46(39-16-6-14-37-35-20-18-29(24-42(35)54-44(37)39)28-9-2-1-3-10-28)51-47(53-48)40-17-7-15-38-36-21-19-30(25-43(36)55-45(38)40)32-12-8-22-50-27-32/h1-27H.
What are the key properties of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine?
2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine has a molecular weight of 726.84 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine is sourced from PubChem (CID 155096713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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