8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline

C52H31F2N5 — CID 134271803

IUPAC8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline
SMILESFC1(F)c2ccc(-c3cc(-c4cccc5cccnc45)cc(-c4cccc5cccnc45)c3)cc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C52H31F2N5/c53-52(54)45-23-21-36(38-27-39(41-19-7-15-32-17-9-25-55-47(32)41)29-40(28-38)42-20-8-16-33-18-10-26-56-48(33)42)30-43(45)44-31-37(22-24-46(44)52)51-58-49(34-11-3-1-4-12-34)57-50(59-51)35-13-5-2-6-14-35/h1-31H
InChIKeyAFXYQWPSEQXKCU-UHFFFAOYSA-N
MW763.85 g/mol
LogP13.09
Rot. Bonds6

About 8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline

8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline (PubChem CID 134271803) has the molecular formula C52H31F2N5 and a molecular weight of 763.85 g/mol. Its IUPAC name is 8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline.

Molecular Properties

Compound Name8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline
PubChem CID134271803
Molecular FormulaC52H31F2N5
Molecular Weight763.85 g/mol
Exact Mass763.25
IUPAC Name8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline
SMILESFC1(F)c2ccc(-c3cc(-c4cccc5cccnc45)cc(-c4cccc5cccnc45)c3)cc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C52H31F2N5/c53-52(54)45-23-21-36(38-27-39(41-19-7-15-32-17-9-25-55-47(32)41)29-40(28-38)42-20-8-16-33-18-10-26-56-48(33)42)30-43(45)44-31-37(22-24-46(44)52)51-58-49(34-11-3-1-4-12-34)57-50(59-51)35-13-5-2-6-14-35/h1-31H
InChIKeyAFXYQWPSEQXKCU-UHFFFAOYSA-N
XLogP13.09
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.85
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline?
The IUPAC name of 8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline (CID 134271803) is 8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline.
What is the SMILES notation for 8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline?
The canonical SMILES for 8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline is FC1(F)c2ccc(-c3cc(-c4cccc5cccnc45)cc(-c4cccc5cccnc45)c3)cc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline?
The InChIKey is AFXYQWPSEQXKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31F2N5/c53-52(54)45-23-21-36(38-27-39(41-19-7-15-32-17-9-25-55-47(32)41)29-40(28-38)42-20-8-16-33-18-10-26-56-48(33)42)30-43(45)44-31-37(22-24-46(44)52)51-58-49(34-11-3-1-4-12-34)57-50(59-51)35-13-5-2-6-14-35/h1-31H.
What are the key properties of 8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline?
8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline has a molecular weight of 763.85 g/mol, XLogP of 13.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]-5-quinolin-8-ylphenyl]quinoline is sourced from PubChem (CID 134271803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).