4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine

C46H28N2S — CID 138600123

IUPAC4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-12-29(13-4-1)41-28-42(48-46(47-41)30-14-5-2-6-15-30)38-20-11-19-36-33-16-7-8-17-34(33)39-26-31(22-24-37(39)45(36)38)32-23-25-44-40(27-32)35-18-9-10-21-43(35)49-44/h1-28H
InChIKeyLLVROFHVEQUBRG-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

About 4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine

4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine (PubChem CID 138600123) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine
PubChem CID138600123
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-12-29(13-4-1)41-28-42(48-46(47-41)30-14-5-2-6-15-30)38-20-11-19-36-33-16-7-8-17-34(33)39-26-31(22-24-37(39)45(36)38)32-23-25-44-40(27-32)35-18-9-10-21-43(35)49-44/h1-28H
InChIKeyLLVROFHVEQUBRG-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(10-dibenzothiophen-2-yltriphenylen-1-yl)-4,6-diphenylpyridine
CID 138600120
2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
CID 138600345
4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
CID 138600017
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
2,4-diphenyl-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)pyrimidine
CID 153002638
4-[3-(10-dibenzothiophen-2-yltriphenylen-1-yl)phenyl]-2,6-diphenylpyrimidine;3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]triphenylen-2-yl]-9-phenylcarbazole
CID 157091927
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(2-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 171582612
2-dibenzothiophen-3-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 140946712
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155328614

Frequently Asked Questions

What is the IUPAC name of 4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine (CID 138600123) is 4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cccc4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine?
The InChIKey is LLVROFHVEQUBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-12-29(13-4-1)41-28-42(48-46(47-41)30-14-5-2-6-15-30)38-20-11-19-36-33-16-7-8-17-34(33)39-26-31(22-24-37(39)45(36)38)32-23-25-44-40(27-32)35-18-9-10-21-43(35)49-44/h1-28H.
What are the key properties of 4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine?
4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 138600123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).