4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine

C55H38N2 — CID 168778841

IUPAC4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc(-c5ccc(-c6ccccc6)cc5)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C55H38N2/c1-55(2)50-33-41(27-28-47(50)49-29-26-38-15-8-9-17-44(38)53(49)55)43-30-31-48(46-19-11-10-18-45(43)46)52-34-51(42-25-22-36-14-6-7-16-40(36)32-42)56-54(57-52)39-23-20-37(21-24-39)35-12-4-3-5-13-35/h3-34H,1-2H3
InChIKeyWKUFPNKKZQREJI-UHFFFAOYSA-N
MW726.92 g/mol
LogP14.58
Rot. Bonds5

About 4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine

4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine (PubChem CID 168778841) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine
PubChem CID168778841
Molecular FormulaC55H38N2
Molecular Weight726.92 g/mol
Exact Mass726.30
IUPAC Name4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc(-c5ccc(-c6ccccc6)cc5)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21
InChIInChI=1S/C55H38N2/c1-55(2)50-33-41(27-28-47(50)49-29-26-38-15-8-9-17-44(38)53(49)55)43-30-31-48(46-19-11-10-18-45(43)46)52-34-51(42-25-22-36-14-6-7-16-40(36)32-42)56-54(57-52)39-23-20-37(21-24-39)35-12-4-3-5-13-35/h3-34H,1-2H3
InChIKeyWKUFPNKKZQREJI-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

4-[4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779475
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168776957
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168779418
4-(11,11-dimethylbenzo[a]fluoren-9-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632846
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-(2-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 168779770
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168779226
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 168780096
2-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779094
4-dibenzofuran-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777819
4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 168778651
4-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-6-(4-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168779099
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 168779898

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine (CID 168778841) is 4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine is CC1(C)c2cc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc(-c5ccc(-c6ccccc6)cc5)n4)c4ccccc34)ccc2-c2ccc3ccccc3c21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine?
The InChIKey is WKUFPNKKZQREJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-55(2)50-33-41(27-28-47(50)49-29-26-38-15-8-9-17-44(38)53(49)55)43-30-31-48(46-19-11-10-18-45(43)46)52-34-51(42-25-22-36-14-6-7-16-40(36)32-42)56-54(57-52)39-23-20-37(21-24-39)35-12-4-3-5-13-35/h3-34H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine?
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-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[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168778841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).