4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine

C55H38N2 — CID 168779978

IUPAC4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc6ccccc56)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C55H38N2/c1-55(2)50-33-40(26-27-46(50)49-31-38-17-6-7-18-39(38)32-51(49)55)43-28-29-47(45-24-11-10-23-44(43)45)53-34-52(41-21-12-20-37(30-41)35-14-4-3-5-15-35)56-54(57-53)48-25-13-19-36-16-8-9-22-42(36)48/h3-34H,1-2H3
InChIKeyAFGQKRNDWJOUAS-UHFFFAOYSA-N
MW726.92 g/mol
LogP14.58
Rot. Bonds5

About 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine

4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine (PubChem CID 168779978) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
PubChem CID168779978
Molecular FormulaC55H38N2
Molecular Weight726.92 g/mol
Exact Mass726.30
IUPAC Name4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc6ccccc56)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C55H38N2/c1-55(2)50-33-40(26-27-46(50)49-31-38-17-6-7-18-39(38)32-51(49)55)43-28-29-47(45-24-11-10-23-44(43)45)53-34-52(41-21-12-20-37(30-41)35-14-4-3-5-15-35)56-54(57-53)48-25-13-19-36-16-8-9-22-42(36)48/h3-34H,1-2H3
InChIKeyAFGQKRNDWJOUAS-UHFFFAOYSA-N
XLogP14.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
CID 168777428
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 168779898
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778262
2-[4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168777582
4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777678
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 168779406
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778849
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine
CID 168779140
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168778998
2-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-4-naphthalen-1-yl-6-phenylpyrimidine
CID 168779131
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778898
4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168779261

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine (CID 168779978) is 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine is CC1(C)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc6ccccc56)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine?
The InChIKey is AFGQKRNDWJOUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-55(2)50-33-40(26-27-46(50)49-31-38-17-6-7-18-39(38)32-51(49)55)43-28-29-47(45-24-11-10-23-44(43)45)53-34-52(41-21-12-20-37(30-41)35-14-4-3-5-15-35)56-54(57-53)48-25-13-19-36-16-8-9-22-42(36)48/h3-34H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine?
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 726.92 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 168779978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).