2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine

C53H39N3O — CID 167353552

IUPAC2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5oc6ccccc6c45)c3)nc(-c3ccc4c(c3)C3(c5c-4ccc4ccccc54)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C53H39N3O/c1-2-11-34(12-3-1)50-54-51(36-14-8-13-35(29-36)40-17-9-19-47-48(40)44-16-6-7-18-46(44)57-47)56-52(55-50)37-21-22-42-43-23-20-33-10-4-5-15-41(33)49(43)53(45(42)30-37)38-25-31-24-32(27-38)28-39(53)26-31/h1-23,29-32,38-39H,24-28H2
InChIKeyMYJYYUQLRXHRIY-UHFFFAOYSA-N
MW733.91 g/mol
LogP13.31
Rot. Bonds4

About 2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine

2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine (PubChem CID 167353552) has the molecular formula C53H39N3O and a molecular weight of 733.91 g/mol. Its IUPAC name is 2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
PubChem CID167353552
Molecular FormulaC53H39N3O
Molecular Weight733.91 g/mol
Exact Mass733.31
IUPAC Name2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5oc6ccccc6c45)c3)nc(-c3ccc4c(c3)C3(c5c-4ccc4ccccc54)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C53H39N3O/c1-2-11-34(12-3-1)50-54-51(36-14-8-13-35(29-36)40-17-9-19-47-48(40)44-16-6-7-18-46(44)57-47)56-52(55-50)37-21-22-42-43-23-20-33-10-4-5-15-41(33)49(43)53(45(42)30-37)38-25-31-24-32(27-38)28-39(53)26-31/h1-23,29-32,38-39H,24-28H2
InChIKeyMYJYYUQLRXHRIY-UHFFFAOYSA-N
XLogP13.31
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.91
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353697
2-(4-dibenzofuran-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353756
2-dibenzofuran-1-yl-4-dibenzofuran-4-yl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353713
2-phenyl-4-(4-phenylphenyl)-6-(8-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 167353905
2-dibenzofuran-1-yl-4-(7'-dibenzofuran-3-ylspiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl)-6-phenyl-1,3,5-triazine
CID 168803849
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yl-1,3,5-triazine
CID 167353781
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353637
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617
2-[4-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine
CID 167353607
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-8'-yl-1,3,5-triazine
CID 167353705
2-(6'-dibenzofuran-1-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 170047048

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine?
The IUPAC name of 2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine (CID 167353552) is 2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine.
What is the SMILES notation for 2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine?
The canonical SMILES for 2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cccc5oc6ccccc6c45)c3)nc(-c3ccc4c(c3)C3(c5c-4ccc4ccccc54)C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine?
The InChIKey is MYJYYUQLRXHRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3O/c1-2-11-34(12-3-1)50-54-51(36-14-8-13-35(29-36)40-17-9-19-47-48(40)44-16-6-7-18-46(44)57-47)56-52(55-50)37-21-22-42-43-23-20-33-10-4-5-15-41(33)49(43)53(45(42)30-37)38-25-31-24-32(27-38)28-39(53)26-31/h1-23,29-32,38-39H,24-28H2.
What are the key properties of 2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine?
2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine has a molecular weight of 733.91 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine is sourced from PubChem (CID 167353552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).