2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine

C42H26N2S — CID 166952614

IUPAC2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4sc5c(-c6ccc7c(ccc8ccccc87)c6)cccc5c4c3)n2)cc1
InChIInChI=1S/C42H26N2S/c1-3-11-28(12-4-1)38-26-39(29-13-5-2-6-14-29)44-42(43-38)32-21-23-40-37(25-32)36-17-9-16-35(41(36)45-40)31-20-22-34-30(24-31)19-18-27-10-7-8-15-33(27)34/h1-26H
InChIKeyLIXACWFYRBVILH-UHFFFAOYSA-N
MW590.75 g/mol
LogP11.82
Rot. Bonds4

About 2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine

2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine (PubChem CID 166952614) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine
PubChem CID166952614
Molecular FormulaC42H26N2S
Molecular Weight590.75 g/mol
Exact Mass590.18
IUPAC Name2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4sc5c(-c6ccc7c(ccc8ccccc87)c6)cccc5c4c3)n2)cc1
InChIInChI=1S/C42H26N2S/c1-3-11-28(12-4-1)38-26-39(29-13-5-2-6-14-29)44-42(43-38)32-21-23-40-37(25-32)36-17-9-16-35(41(36)45-40)31-20-22-34-30(24-31)19-18-27-10-7-8-15-33(27)34/h1-26H
InChIKeyLIXACWFYRBVILH-UHFFFAOYSA-N
XLogP11.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 511.82
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-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
2,4-diphenyl-6-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328822
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171583119
4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine
CID 158502454
2,4-diphenyl-6-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159598295
2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155050562
2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159445296
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
8-(2-phenanthren-2-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 163987867
4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine
CID 137465889
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine?
The IUPAC name of 2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine (CID 166952614) is 2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine?
The canonical SMILES for 2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4sc5c(-c6ccc7c(ccc8ccccc87)c6)cccc5c4c3)n2)cc1.
What is the InChIKey of 2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine?
The InChIKey is LIXACWFYRBVILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-3-11-28(12-4-1)38-26-39(29-13-5-2-6-14-29)44-42(43-38)32-21-23-40-37(25-32)36-17-9-16-35(41(36)45-40)31-20-22-34-30(24-31)19-18-27-10-7-8-15-33(27)34/h1-26H.
What are the key properties of 2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine?
2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine has a molecular weight of 590.75 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenanthren-2-yldibenzothiophen-2-yl)-4,6-diphenylpyrimidine is sourced from PubChem (CID 166952614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).