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

C55H40FN3O — CID 168834743

IUPAC2-[4-(3'-fluorospiro[adamantane-2,7'-fluoreno[7,6-b][1]benzofuran]-8'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESFc1ccc2c(c1)oc1cc3c(cc12)-c1cccc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc2)c1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C55H40FN3O/c56-42-22-23-44-47-30-46-45-13-7-12-43(51(45)55(48(46)31-50(47)60-49(44)29-42)40-25-32-24-33(27-40)28-41(55)26-32)36-16-20-39(21-17-36)54-58-52(37-10-5-2-6-11-37)57-53(59-54)38-18-14-35(15-19-38)34-8-3-1-4-9-34/h1-23,29-33,40-41H,24-28H2
InChIKeyKAQOXAQBNVXSCH-UHFFFAOYSA-N
MW777.94 g/mol
LogP13.97
Rot. Bonds5

About 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

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 (PubChem CID 168834743) has the molecular formula C55H40FN3O and a molecular weight of 777.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(3'-fluorospiro[adamantane-2,7'-fluoreno[7,6-b][1]benzofuran]-8'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID168834743
Molecular FormulaC55H40FN3O
Molecular Weight777.94 g/mol
Exact Mass777.32
IUPAC Name2-[4-(3'-fluorospiro[adamantane-2,7'-fluoreno[7,6-b][1]benzofuran]-8'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESFc1ccc2c(c1)oc1cc3c(cc12)-c1cccc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc2)c1C31C2CC3CC(C2)CC1C3
InChIInChI=1S/C55H40FN3O/c56-42-22-23-44-47-30-46-45-13-7-12-43(51(45)55(48(46)31-50(47)60-49(44)29-42)40-25-32-24-33(27-40)28-41(55)26-32)36-16-20-39(21-17-36)54-58-52(37-10-5-2-6-11-37)57-53(59-54)38-18-14-35(15-19-38)34-8-3-1-4-9-34/h1-23,29-33,40-41H,24-28H2
InChIKeyKAQOXAQBNVXSCH-UHFFFAOYSA-N
XLogP13.97
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.94
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-4-phenyl-6-[4-(3-spiro[adamantane-2,11'-benzo[h]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353616
2-(4-dibenzofuran-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353756
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617
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-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
2-dibenzofuran-1-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353697
2-dibenzofuran-4-yl-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-1'-yl-1,3,5-triazine
CID 156561204
2-(3-dibenzofuran-1-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353552
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine
CID 167353607
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-[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-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc2c(c1)oc1cc3c(cc12)-c1cccc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc2)c1C31C2CC3CC(C2)CC1C3.
What is the InChIKey of 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?
The InChIKey is KAQOXAQBNVXSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40FN3O/c56-42-22-23-44-47-30-46-45-13-7-12-43(51(45)55(48(46)31-50(47)60-49(44)29-42)40-25-32-24-33(27-40)28-41(55)26-32)36-16-20-39(21-17-36)54-58-52(37-10-5-2-6-11-37)57-53(59-54)38-18-14-35(15-19-38)34-8-3-1-4-9-34/h1-23,29-33,40-41H,24-28H2.
What are the key properties of 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?
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 has a molecular weight of 777.94 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168834743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).