4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine

C63H40N2 — CID 168777472

IUPAC4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c4ccccc34)n2)cc1
InChIInChI=1S/C63H40N2/c1-4-19-41(20-5-1)62-64-59(42-35-36-52-47-27-11-10-25-45(47)46-26-13-15-30-50(46)56(52)39-42)40-60(65-62)53-38-37-51(48-28-12-14-29-49(48)53)54-32-18-34-58-61(54)55-31-16-17-33-57(55)63(58,43-21-6-2-7-22-43)44-23-8-3-9-24-44/h1-40H
InChIKeyJRNGEFBPTKCIKZ-UHFFFAOYSA-N
MW825.03 g/mol
LogP16.12
Rot. Bonds6

About 4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine

4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine (PubChem CID 168777472) has the molecular formula C63H40N2 and a molecular weight of 825.03 g/mol. Its IUPAC name is 4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine
PubChem CID168777472
Molecular FormulaC63H40N2
Molecular Weight825.03 g/mol
Exact Mass824.32
IUPAC Name4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c4ccccc34)n2)cc1
InChIInChI=1S/C63H40N2/c1-4-19-41(20-5-1)62-64-59(42-35-36-52-47-27-11-10-25-45(47)46-26-13-15-30-50(46)56(52)39-42)40-60(65-62)53-38-37-51(48-28-12-14-29-49(48)53)54-32-18-34-58-61(54)55-31-16-17-33-57(55)63(58,43-21-6-2-7-22-43)44-23-8-3-9-24-44/h1-40H
InChIKeyJRNGEFBPTKCIKZ-UHFFFAOYSA-N
XLogP16.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.03
LogP ≤ 516.12
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

4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168779870
4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168779837
4-[6-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 176632731
2-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-6-(3-triphenylen-2-ylphenyl)pyrimidine
CID 142356680
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168776711
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779478
4-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 168777628
4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168776798
4-(9,9-diphenylfluoren-2-yl)-6-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777762
4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168777720
4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168777546
2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine
CID 138575109

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine?
The IUPAC name of 4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine (CID 168777472) is 4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine.
What is the SMILES notation for 4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine?
The canonical SMILES for 4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine is c1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c4ccccc34)n2)cc1.
What is the InChIKey of 4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine?
The InChIKey is JRNGEFBPTKCIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N2/c1-4-19-41(20-5-1)62-64-59(42-35-36-52-47-27-11-10-25-45(47)46-26-13-15-30-50(46)56(52)39-42)40-60(65-62)53-38-37-51(48-28-12-14-29-49(48)53)54-32-18-34-58-61(54)55-31-16-17-33-57(55)63(58,43-21-6-2-7-22-43)44-23-8-3-9-24-44/h1-40H.
What are the key properties of 4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine?
4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine has a molecular weight of 825.03 g/mol, XLogP of 16.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 168777472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).