4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine

C51H34N2S — CID 168779024

IUPAC4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine
SMILESCC1(C)c2c(cccc2-c2ccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccccc4)n3)c3ccccc23)-c2ccc3ccccc3c21
InChIInChI=1S/C51H34N2S/c1-51(2)48-34-16-7-6-13-31(34)23-26-43(48)42-21-12-20-41(49(42)51)37-27-28-38(36-18-9-8-17-35(36)37)45-30-44(52-50(53-45)32-14-4-3-5-15-32)33-24-25-40-39-19-10-11-22-46(39)54-47(40)29-33/h3-30H,1-2H3
InChIKeyIXGQHNVKXOGSKU-UHFFFAOYSA-N
MW706.91 g/mol
LogP14.13
Rot. Bonds4

About 4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine

4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine (PubChem CID 168779024) has the molecular formula C51H34N2S and a molecular weight of 706.91 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine
PubChem CID168779024
Molecular FormulaC51H34N2S
Molecular Weight706.91 g/mol
Exact Mass706.24
IUPAC Name4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine
SMILESCC1(C)c2c(cccc2-c2ccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccccc4)n3)c3ccccc23)-c2ccc3ccccc3c21
InChIInChI=1S/C51H34N2S/c1-51(2)48-34-16-7-6-13-31(34)23-26-43(48)42-21-12-20-41(49(42)51)37-27-28-38(36-18-9-8-17-35(36)37)45-30-44(52-50(53-45)32-14-4-3-5-15-32)33-24-25-40-39-19-10-11-22-46(39)54-47(40)29-33/h3-30H,1-2H3
InChIKeyIXGQHNVKXOGSKU-UHFFFAOYSA-N
XLogP14.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 168780096
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168780089
4-dibenzothiophen-3-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777142
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine
CID 168777891
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 168779171
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168777291
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine
CID 168778886
4-dibenzothiophen-1-yl-6-[4-(7,7-dimethylbenzo[g]fluoren-8-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168778055
4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794350
4-[4-[3-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168776629
4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168779750
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779475

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine (CID 168779024) is 4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine is CC1(C)c2c(cccc2-c2ccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)nc(-c4ccccc4)n3)c3ccccc23)-c2ccc3ccccc3c21.
What is the InChIKey of 4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The InChIKey is IXGQHNVKXOGSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2S/c1-51(2)48-34-16-7-6-13-31(34)23-26-43(48)42-21-12-20-41(49(42)51)37-27-28-38(36-18-9-8-17-35(36)37)45-30-44(52-50(53-45)32-14-4-3-5-15-32)33-24-25-40-39-19-10-11-22-46(39)54-47(40)29-33/h3-30H,1-2H3.
What are the key properties of 4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine?
4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine has a molecular weight of 706.91 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine is sourced from PubChem (CID 168779024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).