4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine

C55H38N2 — CID 145452760

IUPAC4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine
SMILESc1ccc(CCC2c3ccccc3-c3ccc(-c4ccc5c6ccccc6c6cccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6c5c4)cc32)cc1
InChIInChI=1S/C55H38N2/c1-4-15-36(16-5-1)27-30-45-41-21-10-11-22-42(41)46-31-28-39(33-50(45)46)40-29-32-47-43-23-12-13-24-44(43)48-25-14-26-49(54(48)51(47)34-40)55-56-52(37-17-6-2-7-18-37)35-53(57-55)38-19-8-3-9-20-38/h1-26,28-29,31-35,45H,27,30H2
InChIKeyMYLZSVGZUCYVMM-UHFFFAOYSA-N
MW726.92 g/mol
LogP14.35
Rot. Bonds7

About 4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine

4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine (PubChem CID 145452760) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine
PubChem CID145452760
Molecular FormulaC55H38N2
Molecular Weight726.92 g/mol
Exact Mass726.30
IUPAC Name4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine
SMILESc1ccc(CCC2c3ccccc3-c3ccc(-c4ccc5c6ccccc6c6cccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6c5c4)cc32)cc1
InChIInChI=1S/C55H38N2/c1-4-15-36(16-5-1)27-30-45-41-21-10-11-22-42(41)46-31-28-39(33-50(45)46)40-29-32-47-43-23-12-13-24-44(43)48-25-14-26-49(54(48)51(47)34-40)55-56-52(37-17-6-2-7-18-37)35-53(57-55)38-19-8-3-9-20-38/h1-26,28-29,31-35,45H,27,30H2
InChIKeyMYLZSVGZUCYVMM-UHFFFAOYSA-N
XLogP14.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine
CID 165375591
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine
CID 138600013
4,6-diphenyl-2-[3-(2-phenylphenyl)-2-triphenylen-1-ylphenyl]pyrimidine
CID 166134538
2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine
CID 138599979
2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine
CID 138600066
4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
CID 138600017
4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine
CID 138600123
2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 139517765
2-[10-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 138600364
2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
4-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 138600177

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine?
The IUPAC name of 4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine (CID 145452760) is 4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine is c1ccc(CCC2c3ccccc3-c3ccc(-c4ccc5c6ccccc6c6cccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6c5c4)cc32)cc1.
What is the InChIKey of 4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine?
The InChIKey is MYLZSVGZUCYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-4-15-36(16-5-1)27-30-45-41-21-10-11-22-42(41)46-31-28-39(33-50(45)46)40-29-32-47-43-23-12-13-24-44(43)48-25-14-26-49(54(48)51(47)34-40)55-56-52(37-17-6-2-7-18-37)35-53(57-55)38-19-8-3-9-20-38/h1-26,28-29,31-35,45H,27,30H2.
What are the key properties of 4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine?
4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine has a molecular weight of 726.92 g/mol, XLogP of 14.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[11-[9-(2-phenylethyl)-9H-fluoren-2-yl]triphenylen-1-yl]pyrimidine is sourced from PubChem (CID 145452760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).