2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine

C56H45N3O — CID 166017952

IUPAC2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3cc(-c4ccc5cc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)ccc5c4)ccc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C56H45N3O/c1-55(2)46-13-7-8-14-48(46)56(42-25-33-24-34(27-42)28-43(56)26-33)49-31-39(21-23-47(49)55)37-16-17-38-30-40(19-18-36(38)29-37)53-57-52(35-10-4-3-5-11-35)58-54(59-53)41-20-22-45-44-12-6-9-15-50(44)60-51(45)32-41/h3-23,29-34,42-43H,24-28H2,1-2H3
InChIKeyIPVWDFYAVIBWMD-UHFFFAOYSA-N
MW776.00 g/mol
LogP13.97
Rot. Bonds4

About 2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine

2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine (PubChem CID 166017952) has the molecular formula C56H45N3O and a molecular weight of 776.00 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
PubChem CID166017952
Molecular FormulaC56H45N3O
Molecular Weight776.00 g/mol
Exact Mass775.36
IUPAC Name2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3cc(-c4ccc5cc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)ccc5c4)ccc31)C1CC3CC(C1)CC2C3
InChIInChI=1S/C56H45N3O/c1-55(2)46-13-7-8-14-48(46)56(42-25-33-24-34(27-42)28-43(56)26-33)49-31-39(21-23-47(49)55)37-16-17-38-30-40(19-18-36(38)29-37)53-57-52(35-10-4-3-5-11-35)58-54(59-53)41-20-22-45-44-12-6-9-15-50(44)60-51(45)32-41/h3-23,29-34,42-43H,24-28H2,1-2H3
InChIKeyIPVWDFYAVIBWMD-UHFFFAOYSA-N
XLogP13.97
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617
2-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 166017889
2-[4-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
2-[3-(9',9'-dimethylspiro[adamantane-2,10'-anthracene]-2'-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 166017797
2-(4-dibenzofuran-2-ylphenyl)-4-[4-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 166017816
3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;3-[9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 165034164
2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 167353759
2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164811674
2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166017826
2-[3-[3-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166018181
3-[3-(7',7'-dimethylspiro[adamantane-2,12'-indeno[2,1-g]fluorene]-9'-yl)-5-phenylphenyl]dibenzofuran
CID 168834537
7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]-4'-carbonitrile
CID 167269644

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine (CID 166017952) is 2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2C2(c3cc(-c4ccc5cc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)ccc5c4)ccc31)C1CC3CC(C1)CC2C3.
What is the InChIKey of 2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is IPVWDFYAVIBWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45N3O/c1-55(2)46-13-7-8-14-48(46)56(42-25-33-24-34(27-42)28-43(56)26-33)49-31-39(21-23-47(49)55)37-16-17-38-30-40(19-18-36(38)29-37)53-57-52(35-10-4-3-5-11-35)58-54(59-53)41-20-22-45-44-12-6-9-15-50(44)60-51(45)32-41/h3-23,29-34,42-43H,24-28H2,1-2H3.
What are the key properties of 2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine?
2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 776.00 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-3-yl-4-[6-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166017952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).