4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine

C63H42N2S — CID 176793925

IUPAC4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccc7sc8ccccc8c7c6)c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C63H42N2S/c1-63(2)55-26-15-25-52(61(55)54-36-41-20-9-10-21-42(41)37-56(54)63)49-29-30-50(48-23-12-11-22-47(48)49)58-38-57(64-62(65-58)40-18-7-4-8-19-40)46-33-44(39-16-5-3-6-17-39)32-45(34-46)43-28-31-60-53(35-43)51-24-13-14-27-59(51)66-60/h3-38H,1-2H3
InChIKeyPSKCEZFAIXSJPC-UHFFFAOYSA-N
MW859.11 g/mol
LogP17.46
Rot. Bonds6

About 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine (PubChem CID 176793925) has the molecular formula C63H42N2S and a molecular weight of 859.11 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
PubChem CID176793925
Molecular FormulaC63H42N2S
Molecular Weight859.11 g/mol
Exact Mass858.31
IUPAC Name4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccc7sc8ccccc8c7c6)c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C63H42N2S/c1-63(2)55-26-15-25-52(61(55)54-36-41-20-9-10-21-42(41)37-56(54)63)49-29-30-50(48-23-12-11-22-47(48)49)58-38-57(64-62(65-58)40-18-7-4-8-19-40)46-33-44(39-16-5-3-6-17-39)32-45(34-46)43-28-31-60-53(35-43)51-24-13-14-27-59(51)66-60/h3-38H,1-2H3
InChIKeyPSKCEZFAIXSJPC-UHFFFAOYSA-N
XLogP17.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.11
LogP ≤ 517.46
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-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795066
4-dibenzothiophen-2-yl-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795389
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-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793431
4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176793369
4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168779750
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585654
4-[4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176795306
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585529

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine (CID 176793925) is 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccc7sc8ccccc8c7c6)c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21.
What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The InChIKey is PSKCEZFAIXSJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N2S/c1-63(2)55-26-15-25-52(61(55)54-36-41-20-9-10-21-42(41)37-56(54)63)49-29-30-50(48-23-12-11-22-47(48)49)58-38-57(64-62(65-58)40-18-7-4-8-19-40)46-33-44(39-16-5-3-6-17-39)32-45(34-46)43-28-31-60-53(35-43)51-24-13-14-27-59(51)66-60/h3-38H,1-2H3.
What are the key properties of 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine?
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine has a molecular weight of 859.11 g/mol, XLogP of 17.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine is sourced from PubChem (CID 176793925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).