2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine

C53H40FN3 — CID 167353616

IUPAC2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine
SMILESFc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5cccc6c5C5(c7cc8ccccc8cc7-6)C6CC7CC(C6)CC5C7)c4)cc3)n2)c1
InChIInChI=1S/C53H40FN3/c54-44-16-7-15-41(29-44)52-56-50(35-9-2-1-3-10-35)55-51(57-52)36-21-19-34(20-22-36)37-13-6-14-40(28-37)45-17-8-18-46-47-30-38-11-4-5-12-39(38)31-48(47)53(49(45)46)42-24-32-23-33(26-42)27-43(53)25-32/h1-22,28-33,42-43H,23-27H2
InChIKeyLUPPQWGUVYHOAS-UHFFFAOYSA-N
MW737.92 g/mol
LogP13.22
Rot. Bonds5

About 2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine

2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine (PubChem CID 167353616) has the molecular formula C53H40FN3 and a molecular weight of 737.92 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine
PubChem CID167353616
Molecular FormulaC53H40FN3
Molecular Weight737.92 g/mol
Exact Mass737.32
IUPAC Name2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine
SMILESFc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5cccc6c5C5(c7cc8ccccc8cc7-6)C6CC7CC(C6)CC5C7)c4)cc3)n2)c1
InChIInChI=1S/C53H40FN3/c54-44-16-7-15-41(29-44)52-56-50(35-9-2-1-3-10-35)55-51(57-52)36-21-19-34(20-22-36)37-13-6-14-40(28-37)45-17-8-18-46-47-30-38-11-4-5-12-39(38)31-48(47)53(49(45)46)42-24-32-23-33(26-42)27-43(53)25-32/h1-22,28-33,42-43H,23-27H2
InChIKeyLUPPQWGUVYHOAS-UHFFFAOYSA-N
XLogP13.22
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.92
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
2-[4-(3'-fluorospiro[adamantane-2,7'-fluoreno[7,6-b][1]benzofuran]-8'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168834743
2,4-diphenyl-6-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-yl-1,3,5-triazine
CID 167353589
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(4-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)-1,3,5-triazine
CID 167353660
2,4-diphenyl-6-[3-(3-spiro[adamantane-2,7'-benzo[g]fluorene]-8'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353965
2-phenyl-4-(3-phenylphenyl)-6-[4-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794675
2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794359
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine
CID 167353607
8'-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798674
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164969449

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine (CID 167353616) is 2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine is Fc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5cccc6c5C5(c7cc8ccccc8cc7-6)C6CC7CC(C6)CC5C7)c4)cc3)n2)c1.
What is the InChIKey of 2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is LUPPQWGUVYHOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40FN3/c54-44-16-7-15-41(29-44)52-56-50(35-9-2-1-3-10-35)55-51(57-52)36-21-19-34(20-22-36)37-13-6-14-40(28-37)45-17-8-18-46-47-30-38-11-4-5-12-39(38)31-48(47)53(49(45)46)42-24-32-23-33(26-42)27-43(53)25-32/h1-22,28-33,42-43H,23-27H2.
What are the key properties of 2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine?
2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 737.92 g/mol, XLogP of 13.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 167353616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).