4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine

C57H38N2O — CID 176794603

IUPAC4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(-c4cc(-c5ccccc5-c5ccc6oc7ccc8ccccc8c7c6c5)nc(-c5ccccc5)n4)c3)cccc21
InChIInChI=1S/C57H38N2O/c1-57(2)48-25-13-24-44(54(48)46-31-37-17-6-7-18-38(37)33-49(46)57)39-19-12-20-41(30-39)50-34-51(59-56(58-50)36-15-4-3-5-16-36)45-23-11-10-21-42(45)40-27-28-52-47(32-40)55-43-22-9-8-14-35(43)26-29-53(55)60-52/h3-34H,1-2H3
InChIKeyPOYHQPHRNUHPKG-UHFFFAOYSA-N
MW766.94 g/mol
LogP15.32
Rot. Bonds5

About 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine

4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine (PubChem CID 176794603) has the molecular formula C57H38N2O and a molecular weight of 766.94 g/mol. Its IUPAC name is 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
PubChem CID176794603
Molecular FormulaC57H38N2O
Molecular Weight766.94 g/mol
Exact Mass766.30
IUPAC Name4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(-c4cc(-c5ccccc5-c5ccc6oc7ccc8ccccc8c7c6c5)nc(-c5ccccc5)n4)c3)cccc21
InChIInChI=1S/C57H38N2O/c1-57(2)48-25-13-24-44(54(48)46-31-37-17-6-7-18-38(37)33-49(46)57)39-19-12-20-41(30-39)50-34-51(59-56(58-50)36-15-4-3-5-16-36)45-23-11-10-21-42(45)40-27-28-52-47(32-40)55-43-22-9-8-14-35(43)26-29-53(55)60-52/h3-34H,1-2H3
InChIKeyPOYHQPHRNUHPKG-UHFFFAOYSA-N
XLogP15.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(6-naphtho[2,1-b][1]benzofuran-10-ylnaphthalen-2-yl)-2-phenylpyrimidine
CID 176795030
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
CID 176795349
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
CID 176793675
4-dibenzofuran-2-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794241
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-yl)phenyl]-2-phenylpyrimidine
CID 176793434
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine
CID 176794397
2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
CID 154613803
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(6-naphtho[2,3-b][1]benzofuran-2-ylnaphthalen-2-yl)-2-phenylpyrimidine
CID 176793586
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 176794513
4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793234
4-dibenzofuran-3-yl-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794212
4-(4-dibenzofuran-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794760

Frequently Asked Questions

What is the IUPAC name of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine (CID 176794603) is 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(-c4cc(-c5ccccc5-c5ccc6oc7ccc8ccccc8c7c6c5)nc(-c5ccccc5)n4)c3)cccc21.
What is the InChIKey of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine?
The InChIKey is POYHQPHRNUHPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2O/c1-57(2)48-25-13-24-44(54(48)46-31-37-17-6-7-18-38(37)33-49(46)57)39-19-12-20-41(30-39)50-34-51(59-56(58-50)36-15-4-3-5-16-36)45-23-11-10-21-42(45)40-27-28-52-47(32-40)55-43-22-9-8-14-35(43)26-29-53(55)60-52/h3-34H,1-2H3.
What are the key properties of 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine?
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine has a molecular weight of 766.94 g/mol, XLogP of 15.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 176794603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).