4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine

C53H36N2S2 — CID 163646714

IUPAC4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2cccc(-c3cc(-c4cc(-c5cccc6c5sc5ccccc56)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)c2)C=CC=CC1
InChIInChI=1S/C53H36N2S2/c1-53(27-10-3-11-28-53)39-18-12-17-35(32-39)46-33-47(55-52(54-46)34-15-4-2-5-16-34)38-30-36(40-21-13-23-44-42-19-6-8-25-48(42)56-50(40)44)29-37(31-38)41-22-14-24-45-43-20-7-9-26-49(43)57-51(41)45/h2-27,29-33H,28H2,1H3
InChIKeyIIVIXNLUDVNJDE-UHFFFAOYSA-N
MW765.02 g/mol
LogP15.32
Rot. Bonds6

About 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine

4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine (PubChem CID 163646714) has the molecular formula C53H36N2S2 and a molecular weight of 765.02 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine
PubChem CID163646714
Molecular FormulaC53H36N2S2
Molecular Weight765.02 g/mol
Exact Mass764.23
IUPAC Name4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2cccc(-c3cc(-c4cc(-c5cccc6c5sc5ccccc56)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)c2)C=CC=CC1
InChIInChI=1S/C53H36N2S2/c1-53(27-10-3-11-28-53)39-18-12-17-35(32-39)46-33-47(55-52(54-46)34-15-4-2-5-16-34)38-30-36(40-21-13-23-44-42-19-6-8-25-48(42)56-50(40)44)29-37(31-38)41-22-14-24-45-43-20-7-9-26-49(43)57-51(41)45/h2-27,29-33H,28H2,1H3
InChIKeyIIVIXNLUDVNJDE-UHFFFAOYSA-N
XLogP15.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.02
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine (CID 163646714) is 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine is CC1(c2cccc(-c3cc(-c4cc(-c5cccc6c5sc5ccccc56)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)c2)C=CC=CC1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is IIVIXNLUDVNJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S2/c1-53(27-10-3-11-28-53)39-18-12-17-35(32-39)46-33-47(55-52(54-46)34-15-4-2-5-16-34)38-30-36(40-21-13-23-44-42-19-6-8-25-48(42)56-50(40)44)29-37(31-38)41-22-14-24-45-43-20-7-9-26-49(43)57-51(41)45/h2-27,29-33H,28H2,1H3.
What are the key properties of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine?
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 765.02 g/mol, XLogP of 15.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 163646714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).