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

C55H38N2 — CID 168777122

IUPAC4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccc(-c3ccc(-c4cc(-c5cccc(-c6ccc7ccccc7c6)c5)nc(-c5ccccc5)n4)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C55H38N2/c1-55(2)50-28-25-42(32-48(50)49-31-39-17-8-9-18-40(39)33-51(49)55)44-26-27-47(46-22-11-10-21-45(44)46)53-34-52(56-54(57-53)36-14-4-3-5-15-36)43-20-12-19-38(30-43)41-24-23-35-13-6-7-16-37(35)29-41/h3-34H,1-2H3
InChIKeyDQNYZGKGZJPQDM-UHFFFAOYSA-N
MW726.92 g/mol
LogP14.58
Rot. Bonds5

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

4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine (PubChem CID 168777122) 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-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
PubChem CID168777122
Molecular FormulaC55H38N2
Molecular Weight726.92 g/mol
Exact Mass726.30
IUPAC Name4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccc(-c3ccc(-c4cc(-c5cccc(-c6ccc7ccccc7c6)c5)nc(-c5ccccc5)n4)c4ccccc34)cc2-c2cc3ccccc3cc21
InChIInChI=1S/C55H38N2/c1-55(2)50-28-25-42(32-48(50)49-31-39-17-8-9-18-40(39)33-51(49)55)44-26-27-47(46-22-11-10-21-45(44)46)53-34-52(56-54(57-53)36-14-4-3-5-15-36)43-20-12-19-38(30-43)41-24-23-35-13-6-7-16-37(35)29-41/h3-34H,1-2H3
InChIKeyDQNYZGKGZJPQDM-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-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 168779898
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779834
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779800
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168779638
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168779616
2-[4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168777582
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168777339
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778849
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-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168779261
4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168776932
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine
CID 171582838

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine (CID 168777122) is 4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine is CC1(C)c2ccc(-c3ccc(-c4cc(-c5cccc(-c6ccc7ccccc7c6)c5)nc(-c5ccccc5)n4)c4ccccc34)cc2-c2cc3ccccc3cc21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine?
The InChIKey is DQNYZGKGZJPQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-55(2)50-28-25-42(32-48(50)49-31-39-17-8-9-18-40(39)33-51(49)55)44-26-27-47(46-22-11-10-21-45(44)46)53-34-52(56-54(57-53)36-14-4-3-5-15-36)43-20-12-19-38(30-43)41-24-23-35-13-6-7-16-37(35)29-41/h3-34H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine?
4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine 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-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 168777122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).