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

C51H34N2O — CID 176795349

IUPAC4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccc6oc7ccc8ccccc8c7c6c5)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C51H34N2O/c1-51(2)42-18-10-17-39(48(42)40-27-35-14-6-7-15-36(35)29-43(40)51)45-30-44(52-50(53-45)34-12-4-3-5-13-34)33-21-19-31(20-22-33)37-24-25-46-41(28-37)49-38-16-9-8-11-32(38)23-26-47(49)54-46/h3-30H,1-2H3
InChIKeyVTKJKFYRXQYFRO-UHFFFAOYSA-N
MW690.85 g/mol
LogP13.66
Rot. Bonds4

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

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine (PubChem CID 176795349) has the molecular formula C51H34N2O and a molecular weight of 690.85 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
PubChem CID176795349
Molecular FormulaC51H34N2O
Molecular Weight690.85 g/mol
Exact Mass690.27
IUPAC Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccc6oc7ccc8ccccc8c7c6c5)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C51H34N2O/c1-51(2)42-18-10-17-39(48(42)40-27-35-14-6-7-15-36(35)29-43(40)51)45-30-44(52-50(53-45)34-12-4-3-5-13-34)33-21-19-31(20-22-33)37-24-25-46-41(28-37)49-38-16-9-8-11-32(38)23-26-47(49)54-46/h3-30H,1-2H3
InChIKeyVTKJKFYRXQYFRO-UHFFFAOYSA-N
XLogP13.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 513.66
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-[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-(4-dibenzofuran-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794760
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-(2-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine
CID 176794603
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-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-naphtho[2,3-b][1]benzofuran-2-yl-2-phenylpyrimidine
CID 176794397
4-dibenzofuran-2-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794241
4-[4-(3-dibenzofuran-2-ylphenyl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793234
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-2-phenylpyrimidine
CID 176793361
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-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794009
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine
CID 176794659

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine (CID 176795349) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccc6oc7ccc8ccccc8c7c6c5)cc4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine?
The InChIKey is VTKJKFYRXQYFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2O/c1-51(2)42-18-10-17-39(48(42)40-27-35-14-6-7-15-36(35)29-43(40)51)45-30-44(52-50(53-45)34-12-4-3-5-13-34)33-21-19-31(20-22-33)37-24-25-46-41(28-37)49-38-16-9-8-11-32(38)23-26-47(49)54-46/h3-30H,1-2H3.
What are the key properties of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine?
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine has a molecular weight of 690.85 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 176795349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).