2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine

C49H37N3O — CID 168803617

IUPAC2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)oc6ccccc67)ccc5-4)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C49H37N3O/c1-3-9-31(10-4-1)46-50-47(32-11-5-2-6-12-32)52-48(51-46)35-17-19-39-38-18-15-33(34-16-20-41-40-13-7-8-14-44(40)53-45(41)28-34)26-42(38)49(43(39)27-35)36-22-29-21-30(24-36)25-37(49)23-29/h1-20,26-30,36-37H,21-25H2
InChIKeySAQOVNUWTOWOLL-UHFFFAOYSA-N
MW683.86 g/mol
LogP12.16
Rot. Bonds4

About 2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine

2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 168803617) has the molecular formula C49H37N3O and a molecular weight of 683.86 g/mol. Its IUPAC name is 2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID168803617
Molecular FormulaC49H37N3O
Molecular Weight683.86 g/mol
Exact Mass683.29
IUPAC Name2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)oc6ccccc67)ccc5-4)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C49H37N3O/c1-3-9-31(10-4-1)46-50-47(32-11-5-2-6-12-32)52-48(51-46)35-17-19-39-38-18-15-33(34-16-20-41-40-13-7-8-14-44(40)53-45(41)28-34)26-42(38)49(43(39)27-35)36-22-29-21-30(24-36)25-37(49)23-29/h1-20,26-30,36-37H,21-25H2
InChIKeySAQOVNUWTOWOLL-UHFFFAOYSA-N
XLogP12.16
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
2-[3-dibenzofuran-2-yl-5-(6'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164811674
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
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
2-dibenzofuran-3-yl-4-[3-[7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,8'-tricyclo[5.3.1.04,9]undecane]-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 167162782
2-(4-dibenzofuran-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353756
2-(2-methylphenyl)-4-phenyl-6-(7-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 167353759
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-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353697
2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353552
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
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[g]fluorene]-9'-yl-1,3,5-triazine
CID 167353781

Frequently Asked Questions

What is the IUPAC name of 2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine (CID 168803617) is 2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)oc6ccccc67)ccc5-4)C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SAQOVNUWTOWOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3O/c1-3-9-31(10-4-1)46-50-47(32-11-5-2-6-12-32)52-48(51-46)35-17-19-39-38-18-15-33(34-16-20-41-40-13-7-8-14-44(40)53-45(41)28-34)26-42(38)49(43(39)27-35)36-22-29-21-30(24-36)25-37(49)23-29/h1-20,26-30,36-37H,21-25H2.
What are the key properties of 2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine?
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 683.86 g/mol, XLogP of 12.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 168803617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).