4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine

C53H36N2O — CID 176794901

IUPAC4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2O/c1-53(2)45-26-15-25-41(50(45)44-28-35-20-9-10-21-36(35)31-46(44)53)38-22-11-12-23-39(38)48-32-47(54-52(55-48)34-18-7-4-8-19-34)37-29-42(33-16-5-3-6-17-33)51-43(30-37)40-24-13-14-27-49(40)56-51/h3-32H,1-2H3
InChIKeyNCMRLJKNCIUQKH-UHFFFAOYSA-N
MW716.88 g/mol
LogP14.17
Rot. Bonds5

About 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine

4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine (PubChem CID 176794901) has the molecular formula C53H36N2O and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine.

Molecular Properties

Compound Name4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine
PubChem CID176794901
Molecular FormulaC53H36N2O
Molecular Weight716.88 g/mol
Exact Mass716.28
IUPAC Name4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H36N2O/c1-53(2)45-26-15-25-41(50(45)44-28-35-20-9-10-21-36(35)31-46(44)53)38-22-11-12-23-39(38)48-32-47(54-52(55-48)34-18-7-4-8-19-34)37-29-42(33-16-5-3-6-17-33)51-43(30-37)40-24-13-14-27-49(40)56-51/h3-32H,1-2H3
InChIKeyNCMRLJKNCIUQKH-UHFFFAOYSA-N
XLogP14.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793640
4-(6-dibenzofuran-4-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794281
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-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
4-(4-dibenzofuran-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794760
4-[3-dibenzofuran-4-yl-5-(4-phenylphenyl)phenyl]-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171582882
4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793234
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylpyrimidine
CID 176795080
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine
CID 176794397

Frequently Asked Questions

What is the IUPAC name of 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine?
The IUPAC name of 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine (CID 176794901) is 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine.
What is the SMILES notation for 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine?
The canonical SMILES for 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine?
The InChIKey is NCMRLJKNCIUQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O/c1-53(2)45-26-15-25-41(50(45)44-28-35-20-9-10-21-36(35)31-46(44)53)38-22-11-12-23-39(38)48-32-47(54-52(55-48)34-18-7-4-8-19-34)37-29-42(33-16-5-3-6-17-33)51-43(30-37)40-24-13-14-27-49(40)56-51/h3-32H,1-2H3.
What are the key properties of 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine?
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine has a molecular weight of 716.88 g/mol, XLogP of 14.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(4-phenyldibenzofuran-2-yl)pyrimidine is sourced from PubChem (CID 176794901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).