4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine

C51H34N2S — CID 176794350

IUPAC4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6ccc7c(c6)sc6ccccc67)ccc5c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C51H34N2S/c1-51(2)43-17-10-16-41(49(43)42-27-32-13-6-7-14-33(32)28-44(42)51)46-30-45(52-50(53-46)31-11-4-3-5-12-31)38-22-21-34-25-35(19-20-36(34)26-38)37-23-24-40-39-15-8-9-18-47(39)54-48(40)29-37/h3-30H,1-2H3
InChIKeyCSKHBRDXIIGSND-UHFFFAOYSA-N
MW706.91 g/mol
LogP14.13
Rot. Bonds4

About 4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine

4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (PubChem CID 176794350) has the molecular formula C51H34N2S and a molecular weight of 706.91 g/mol. Its IUPAC name is 4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
PubChem CID176794350
Molecular FormulaC51H34N2S
Molecular Weight706.91 g/mol
Exact Mass706.24
IUPAC Name4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6ccc7c(c6)sc6ccccc67)ccc5c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C51H34N2S/c1-51(2)43-17-10-16-41(49(43)42-27-32-13-6-7-14-33(32)28-44(42)51)46-30-45(52-50(53-46)31-11-4-3-5-12-31)38-22-21-34-25-35(19-20-36(34)26-38)37-23-24-40-39-15-8-9-18-47(39)54-48(40)29-37/h3-30H,1-2H3
InChIKeyCSKHBRDXIIGSND-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-(2-dibenzothiophen-3-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793358
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine
CID 176794659
4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794507
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793431
4-dibenzothiophen-2-yl-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795389
4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794001
4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794688
4-dibenzothiophen-3-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777142
4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793566
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176793925
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[6-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-yl]-2-phenylpyrimidine
CID 176793584
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652

Frequently Asked Questions

What is the IUPAC name of 4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (CID 176794350) is 4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc5cc(-c6ccc7c(c6)sc6ccccc67)ccc5c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is CSKHBRDXIIGSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2S/c1-51(2)43-17-10-16-41(49(43)42-27-32-13-6-7-14-33(32)28-44(42)51)46-30-45(52-50(53-46)31-11-4-3-5-12-31)38-22-21-34-25-35(19-20-36(34)26-38)37-23-24-40-39-15-8-9-18-47(39)54-48(40)29-37/h3-30H,1-2H3.
What are the key properties of 4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-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-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 176794350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).