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

C41H28N2S — CID 176794001

IUPAC4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4cccc5sc6ccccc6c45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C41H28N2S/c1-41(2)32-19-10-17-28(38(32)31-22-26-14-6-7-15-27(26)23-33(31)41)34-24-35(43-40(42-34)25-12-4-3-5-13-25)29-18-11-21-37-39(29)30-16-8-9-20-36(30)44-37/h3-24H,1-2H3
InChIKeyMKOANPIPUFBKRZ-UHFFFAOYSA-N
MW580.76 g/mol
LogP11.31
Rot. Bonds3

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

4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (PubChem CID 176794001) has the molecular formula C41H28N2S and a molecular weight of 580.76 g/mol. Its IUPAC name is 4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
PubChem CID176794001
Molecular FormulaC41H28N2S
Molecular Weight580.76 g/mol
Exact Mass580.20
IUPAC Name4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4cccc5sc6ccccc6c45)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C41H28N2S/c1-41(2)32-19-10-17-28(38(32)31-22-26-14-6-7-15-27(26)23-33(31)41)34-24-35(43-40(42-34)25-12-4-3-5-13-25)29-18-11-21-37-39(29)30-16-8-9-20-36(30)44-37/h3-24H,1-2H3
InChIKeyMKOANPIPUFBKRZ-UHFFFAOYSA-N
XLogP11.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794688
4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794350
4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793215
4-dibenzothiophen-2-yl-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795389
4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794507
4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793566
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)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794643
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793431
4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793635
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(2-phenanthren-4-ylphenyl)-2-phenylpyrimidine
CID 176795010

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine (CID 176794001) is 4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4cccc5sc6ccccc6c45)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is MKOANPIPUFBKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2S/c1-41(2)32-19-10-17-28(38(32)31-22-26-14-6-7-15-27(26)23-33(31)41)34-24-35(43-40(42-34)25-12-4-3-5-13-25)29-18-11-21-37-39(29)30-16-8-9-20-36(30)44-37/h3-24H,1-2H3.
What are the key properties of 4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine?
4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine has a molecular weight of 580.76 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 176794001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).