4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C59H40N2O — CID 176795036

IUPAC4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5c(c4)oc4ccccc45)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cccc21
InChIInChI=1S/C59H40N2O/c1-59(2)51-22-13-21-47(57(51)50-33-41-18-9-10-19-42(41)34-52(50)59)45-30-44(43-28-29-49-48-20-11-12-23-55(48)62-56(49)35-43)31-46(32-45)54-36-53(60-58(61-54)40-16-7-4-8-17-40)39-26-24-38(25-27-39)37-14-5-3-6-15-37/h3-36H,1-2H3
InChIKeyPOFHWQOIIAOILV-UHFFFAOYSA-N
MW792.98 g/mol
LogP15.84
Rot. Bonds6

About 4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 176795036) has the molecular formula C59H40N2O and a molecular weight of 792.98 g/mol. Its IUPAC name is 4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID176795036
Molecular FormulaC59H40N2O
Molecular Weight792.98 g/mol
Exact Mass792.31
IUPAC Name4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5c(c4)oc4ccccc45)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cccc21
InChIInChI=1S/C59H40N2O/c1-59(2)51-22-13-21-47(57(51)50-33-41-18-9-10-19-42(41)34-52(50)59)45-30-44(43-28-29-49-48-20-11-12-23-55(48)62-56(49)35-43)31-46(32-45)54-36-53(60-58(61-54)40-16-7-4-8-17-40)39-26-24-38(25-27-39)37-14-5-3-6-15-37/h3-36H,1-2H3
InChIKeyPOFHWQOIIAOILV-UHFFFAOYSA-N
XLogP15.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzofuran-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794760
4-[3-dibenzofuran-4-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 176794939
4-dibenzofuran-3-yl-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794212
4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794009
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
2-dibenzofuran-3-yl-4,6-diphenylpyrimidine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(9,9-dimethylfluoren-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 158848714
4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793234
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)-5-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794266
2-dibenzofuran-3-yl-4-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614226
2-dibenzofuran-3-yl-4-[3-[3-[2-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine;2,4-di(dibenzofuran-3-yl)-6-[3-[3-[2-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-[2-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine;2-[3-[3-[2-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-4-naphtho[2,3-b][1]benzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 157318035
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585452

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 176795036) is 4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5c(c4)oc4ccccc45)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)cccc21.
What is the InChIKey of 4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is POFHWQOIIAOILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2O/c1-59(2)51-22-13-21-47(57(51)50-33-41-18-9-10-19-42(41)34-52(50)59)45-30-44(43-28-29-49-48-20-11-12-23-55(48)62-56(49)35-43)31-46(32-45)54-36-53(60-58(61-54)40-16-7-4-8-17-40)39-26-24-38(25-27-39)37-14-5-3-6-15-37/h3-36H,1-2H3.
What are the key properties of 4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 792.98 g/mol, XLogP of 15.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzofuran-3-yl-5-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 176795036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).