2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine

C59H40N2 — CID 145452827

IUPAC2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine
SMILESC1=CC(c2nc(-c3ccccc3)cc(-c3cccc4c5ccccc5c5ccc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc5c34)n2)=CCC1
InChIInChI=1S/C59H40N2/c1-5-18-39(19-6-1)55-38-56(61-58(60-55)40-20-7-2-8-21-40)51-30-17-29-50-46-27-14-13-26-45(46)47-34-32-41(36-52(47)57(50)51)42-33-35-49-48-28-15-16-31-53(48)59(54(49)37-42,43-22-9-3-10-23-43)44-24-11-4-12-25-44/h1,3-7,9-38H,2,8H2
InChIKeyAKKZZGFELQXDPB-UHFFFAOYSA-N
MW776.98 g/mol
LogP15.03
Rot. Bonds6

About 2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine

2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine (PubChem CID 145452827) has the molecular formula C59H40N2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine
PubChem CID145452827
Molecular FormulaC59H40N2
Molecular Weight776.98 g/mol
Exact Mass776.32
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine
SMILESC1=CC(c2nc(-c3ccccc3)cc(-c3cccc4c5ccccc5c5ccc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc5c34)n2)=CCC1
InChIInChI=1S/C59H40N2/c1-5-18-39(19-6-1)55-38-56(61-58(60-55)40-20-7-2-8-21-40)51-30-17-29-50-46-27-14-13-26-45(46)47-34-32-41(36-52(47)57(50)51)42-33-35-49-48-28-15-16-31-53(48)59(54(49)37-42,43-22-9-3-10-23-43)44-24-11-4-12-25-44/h1,3-7,9-38H,2,8H2
InChIKeyAKKZZGFELQXDPB-UHFFFAOYSA-N
XLogP15.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 515.03
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-[3-[5-(9,9-diphenylfluoren-2-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 138600177
4-[10-(9,9-diphenylfluoren-3-yl)triphenylen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 138600008
2-[10-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 138600364
4-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168776635
2,4-diphenyl-6-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]pyrimidine
CID 138600066
2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine
CID 138599979
4-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 121450608
4-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 168778980
4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-(3-phenylphenyl)pyrimidine
CID 171603049
4-(9,9-diphenylfluoren-2-yl)-6-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777762
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;4-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 157413794
2-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 168777315

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine (CID 145452827) is 2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine is C1=CC(c2nc(-c3ccccc3)cc(-c3cccc4c5ccccc5c5ccc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc5c34)n2)=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine?
The InChIKey is AKKZZGFELQXDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2/c1-5-18-39(19-6-1)55-38-56(61-58(60-55)40-20-7-2-8-21-40)51-30-17-29-50-46-27-14-13-26-45(46)47-34-32-41(36-52(47)57(50)51)42-33-35-49-48-28-15-16-31-53(48)59(54(49)37-42,43-22-9-3-10-23-43)44-24-11-4-12-25-44/h1,3-7,9-38H,2,8H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine?
2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine has a molecular weight of 776.98 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-[11-(9,9-diphenylfluoren-2-yl)triphenylen-1-yl]-6-phenylpyrimidine is sourced from PubChem (CID 145452827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).