4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine

C56H33N5O2 — CID 153297812

IUPAC4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5Oc5ccccc53)c3ccc(-c5nc(-c6ccccc6)nc6oc7ccccc7c56)cc3-4)n2)cc1
InChIInChI=1S/C56H33N5O2/c1-4-17-34(18-5-1)51-57-50(48-39-23-10-13-28-45(39)63-55(48)61-51)37-31-32-42-41(33-37)38-24-16-25-40(49(38)56(42)43-26-11-14-29-46(43)62-47-30-15-12-27-44(47)56)54-59-52(35-19-6-2-7-20-35)58-53(60-54)36-21-8-3-9-22-36/h1-33H
InChIKeyVBNOJTNMKSFXRJ-UHFFFAOYSA-N
MW807.91 g/mol
LogP13.36
Rot. Bonds5

About 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine

4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 153297812) has the molecular formula C56H33N5O2 and a molecular weight of 807.91 g/mol. Its IUPAC name is 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID153297812
Molecular FormulaC56H33N5O2
Molecular Weight807.91 g/mol
Exact Mass807.26
IUPAC Name4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5Oc5ccccc53)c3ccc(-c5nc(-c6ccccc6)nc6oc7ccccc7c56)cc3-4)n2)cc1
InChIInChI=1S/C56H33N5O2/c1-4-17-34(18-5-1)51-57-50(48-39-23-10-13-28-45(39)63-55(48)61-51)37-31-32-42-41(33-37)38-24-16-25-40(49(38)56(42)43-26-11-14-29-46(43)62-47-30-15-12-27-44(47)56)54-59-52(35-19-6-2-7-20-35)58-53(60-54)36-21-8-3-9-22-36/h1-33H
InChIKeyVBNOJTNMKSFXRJ-UHFFFAOYSA-N
XLogP13.36
TPSA86.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.91
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 153297742
2-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 149001752
2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-4-phenylquinazoline
CID 162147407
2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297786
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole
CID 153297911
2-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146689000
2-dibenzofuran-1-yl-4-phenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 166738010
2-dibenzofuran-1-yl-4-phenyl-6-spiro[fluoreno[2,3-b][1]benzofuran-7,9'-xanthene]-1-yl-1,3,5-triazine
CID 156559736
2,4-diphenyl-6-spiro[fluoreno[2,3-b][1]benzofuran-7,9'-xanthene]-10-yl-1,3,5-triazine
CID 156559668
2-dibenzofuran-4-yl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazine
CID 167349465
4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628784
4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628785

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 153297812) is 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5Oc5ccccc53)c3ccc(-c5nc(-c6ccccc6)nc6oc7ccccc7c56)cc3-4)n2)cc1.
What is the InChIKey of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is VBNOJTNMKSFXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5O2/c1-4-17-34(18-5-1)51-57-50(48-39-23-10-13-28-45(39)63-55(48)61-51)37-31-32-42-41(33-37)38-24-16-25-40(49(38)56(42)43-26-11-14-29-46(43)62-47-30-15-12-27-44(47)56)54-59-52(35-19-6-2-7-20-35)58-53(60-54)36-21-8-3-9-22-36/h1-33H.
What are the key properties of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine?
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 807.91 g/mol, XLogP of 13.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 153297812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).