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

C53H41N3 — CID 167353607

IUPAC2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c6c(ccc5c4)-c4ccccc4C64C5CC6CC(C5)CC4C6)n3)cc2)cc1
InChIInChI=1S/C53H41N3/c1-3-10-35(11-4-1)37-18-20-38(21-19-37)50-54-51(41-15-9-14-39(31-41)36-12-5-2-6-13-36)56-52(55-50)42-23-24-45-40(32-42)22-25-47-46-16-7-8-17-48(46)53(49(45)47)43-27-33-26-34(29-43)30-44(53)28-33/h1-25,31-34,43-44H,26-30H2
InChIKeyQRRNSDHAXOZKIN-UHFFFAOYSA-N
MW719.93 g/mol
LogP13.08
Rot. Bonds5

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

2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine (PubChem CID 167353607) has the molecular formula C53H41N3 and a molecular weight of 719.93 g/mol. Its IUPAC name is 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine
PubChem CID167353607
Molecular FormulaC53H41N3
Molecular Weight719.93 g/mol
Exact Mass719.33
IUPAC Name2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c6c(ccc5c4)-c4ccccc4C64C5CC6CC(C5)CC4C6)n3)cc2)cc1
InChIInChI=1S/C53H41N3/c1-3-10-35(11-4-1)37-18-20-38(21-19-37)50-54-51(41-15-9-14-39(31-41)36-12-5-2-6-13-36)56-52(55-50)42-23-24-45-40(32-42)22-25-47-46-16-7-8-17-48(46)53(49(45)47)43-27-33-26-34(29-43)30-44(53)28-33/h1-25,31-34,43-44H,26-30H2
InChIKeyQRRNSDHAXOZKIN-UHFFFAOYSA-N
XLogP13.08
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-8'-yl-1,3,5-triazine
CID 167353705
2-phenyl-4-(4-phenylphenyl)-6-(7-spiro[adamantane-2,11'-benzo[a]fluorene]-6'-ylnaphthalen-2-yl)-1,3,5-triazine
CID 167353889
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-2-yl-4-phenyl-6-[2-(2-spiro[adamantane-2,11'-benzo[a]fluorene]-1'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353731
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-(4-dibenzofuran-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-yl-1,3,5-triazine
CID 167353756
2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine
CID 166017987
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-(4-methylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 147428060
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
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-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine?
The IUPAC name of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine (CID 167353607) is 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine.
What is the SMILES notation for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine?
The canonical SMILES for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c6c(ccc5c4)-c4ccccc4C64C5CC6CC(C5)CC4C6)n3)cc2)cc1.
What is the InChIKey of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine?
The InChIKey is QRRNSDHAXOZKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N3/c1-3-10-35(11-4-1)37-18-20-38(21-19-37)50-54-51(41-15-9-14-39(31-41)36-12-5-2-6-13-36)56-52(55-50)42-23-24-45-40(32-42)22-25-47-46-16-7-8-17-48(46)53(49(45)47)43-27-33-26-34(29-43)30-44(53)28-33/h1-25,31-34,43-44H,26-30H2.
What are the key properties of 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine?
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine has a molecular weight of 719.93 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[a]fluorene]-3'-yl-1,3,5-triazine is sourced from PubChem (CID 167353607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).