4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine

C55H38N2 — CID 168777069

IUPAC4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
SMILESCC1(C)c2cccc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc6ccccc56)n4)c4ccccc34)c2-c2ccc3ccccc3c21
InChIInChI=1S/C55H38N2/c1-55(2)49-28-14-26-46(52(49)48-30-29-37-18-7-9-23-41(37)53(48)55)44-31-32-45(43-25-11-10-24-42(43)44)51-34-50(39-21-12-20-38(33-39)35-15-4-3-5-16-35)56-54(57-51)47-27-13-19-36-17-6-8-22-40(36)47/h3-34H,1-2H3
InChIKeyZEDZZJTWOXCEKZ-UHFFFAOYSA-N
MW726.92 g/mol
LogP14.58
Rot. Bonds5

About 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine

4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine (PubChem CID 168777069) 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-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
PubChem CID168777069
Molecular FormulaC55H38N2
Molecular Weight726.92 g/mol
Exact Mass726.30
IUPAC Name4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
SMILESCC1(C)c2cccc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc6ccccc56)n4)c4ccccc34)c2-c2ccc3ccccc3c21
InChIInChI=1S/C55H38N2/c1-55(2)49-28-14-26-46(52(49)48-30-29-37-18-7-9-23-41(37)53(48)55)44-31-32-45(43-25-11-10-24-42(43)44)51-34-50(39-21-12-20-38(33-39)35-15-4-3-5-16-35)56-54(57-51)47-27-13-19-36-17-6-8-22-40(36)47/h3-34H,1-2H3
InChIKeyZEDZZJTWOXCEKZ-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[a]fluoren-7-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(2-phenylphenyl)pyrimidine
CID 168776769
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168777372
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168777291
4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167344555
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
CID 168779572
2-[4-(7,7-dimethylbenzo[g]fluoren-8-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
CID 168777408
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 168779810
8-[6-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]quinoline
CID 168776683
2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-bis(3-phenylphenyl)pyrimidine
CID 176793680
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-1-ylpyrimidine
CID 176794525
4-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777667
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168779978

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine (CID 168777069) is 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine is CC1(C)c2cccc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc6ccccc56)n4)c4ccccc34)c2-c2ccc3ccccc3c21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine?
The InChIKey is ZEDZZJTWOXCEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-55(2)49-28-14-26-46(52(49)48-30-29-37-18-7-9-23-41(37)53(48)55)44-31-32-45(43-25-11-10-24-42(43)44)51-34-50(39-21-12-20-38(33-39)35-15-4-3-5-16-35)56-54(57-51)47-27-13-19-36-17-6-8-22-40(36)47/h3-34H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine?
4-[4-(11,11-dimethylbenzo[a]fluoren-7-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[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 168777069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).