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

C59H40N2S — CID 176793566

IUPAC4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C59H40N2S/c1-59(2)51-25-14-24-48(57(51)50-34-40-17-6-7-18-41(40)35-52(50)59)44-20-9-11-22-46(44)54-36-53(60-58(61-54)39-15-4-3-5-16-39)45-21-10-8-19-43(45)38-29-27-37(28-30-38)42-31-32-56-49(33-42)47-23-12-13-26-55(47)62-56/h3-36H,1-2H3
InChIKeyRRCNRBHIAXFNHP-UHFFFAOYSA-N
MW809.05 g/mol
LogP16.31
Rot. Bonds6

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

4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 176793566) has the molecular formula C59H40N2S and a molecular weight of 809.05 g/mol. Its IUPAC name is 4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
PubChem CID176793566
Molecular FormulaC59H40N2S
Molecular Weight809.05 g/mol
Exact Mass808.29
IUPAC Name4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C59H40N2S/c1-59(2)51-25-14-24-48(57(51)50-34-40-17-6-7-18-41(40)35-52(50)59)44-20-9-11-22-46(44)54-36-53(60-58(61-54)39-15-4-3-5-16-39)45-21-10-8-19-43(45)38-29-27-37(28-30-38)42-31-32-56-49(33-42)47-23-12-13-26-55(47)62-56/h3-36H,1-2H3
InChIKeyRRCNRBHIAXFNHP-UHFFFAOYSA-N
XLogP16.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.05
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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)naphthalen-1-yl]-2-phenylpyrimidine
CID 176793369
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795066
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176793925
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-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine
CID 176795039
4-(2-dibenzothiophen-3-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793358
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794350
4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794688
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585654

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine (CID 176793566) is 4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is RRCNRBHIAXFNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2S/c1-59(2)51-25-14-24-48(57(51)50-34-40-17-6-7-18-41(40)35-52(50)59)44-20-9-11-22-46(44)54-36-53(60-58(61-54)39-15-4-3-5-16-39)45-21-10-8-19-43(45)38-29-27-37(28-30-38)42-31-32-56-49(33-42)47-23-12-13-26-55(47)62-56/h3-36H,1-2H3.
What are the key properties of 4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 809.05 g/mol, XLogP of 16.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 176793566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).