4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine

C42H26N2O — CID 142515691

IUPAC4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4oc5ccc(-c6cccc7c6ccc6ccccc67)cc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H26N2O/c1-3-12-28(13-4-1)37-26-38(44-42(43-37)29-14-5-2-6-15-29)35-19-10-20-40-41(35)36-25-30(22-24-39(36)45-40)32-17-9-18-33-31-16-8-7-11-27(31)21-23-34(32)33/h1-26H
InChIKeySJMMJPINNHSLMU-UHFFFAOYSA-N
MW574.68 g/mol
LogP11.35
Rot. Bonds4

About 4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine

4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine (PubChem CID 142515691) has the molecular formula C42H26N2O and a molecular weight of 574.68 g/mol. Its IUPAC name is 4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine
PubChem CID142515691
Molecular FormulaC42H26N2O
Molecular Weight574.68 g/mol
Exact Mass574.20
IUPAC Name4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4oc5ccc(-c6cccc7c6ccc6ccccc67)cc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H26N2O/c1-3-12-28(13-4-1)37-26-38(44-42(43-37)29-14-5-2-6-15-29)35-19-10-20-40-41(35)36-25-30(22-24-39(36)45-40)32-17-9-18-33-31-16-8-7-11-27(31)21-23-34(32)33/h1-26H
InChIKeySJMMJPINNHSLMU-UHFFFAOYSA-N
XLogP11.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 511.35
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

2,4-diphenyl-6-[8-(4-triphenylen-2-ylphenyl)dibenzofuran-1-yl]pyrimidine;4,6-diphenyl-2-[8-(4-triphenylen-2-ylphenyl)dibenzofuran-1-yl]pyrimidine;2-[8-(3-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[8-(3-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-[8-[3-(5-phenylnaphthalen-1-yl)phenyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[8-[4-(3-phenylphenyl)naphthalen-1-yl]dibenzofuran-1-yl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[8-[4-(4-phenylphenyl)naphthalen-1-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 159457867
2,4-diphenyl-6-[4-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]pyrimidine;4,6-diphenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine;4-phenyl-2-(3-phenylphenyl)-6-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 158170938
4-[8-(4-fluoranthen-3-ylphenyl)dibenzofuran-1-yl]-2,6-diphenylpyrimidine
CID 146396702
2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 138672004
2,4-diphenyl-6-[4-[8-(4-triphenylen-2-ylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 159717872
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 166742506
2-[4-(8-phenanthren-3-yldibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946132
4-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-4-yl)-5-phenylphenyl]-2,6-diphenylpyrimidine
CID 171583909
2-phenyl-4-(4-phenylphenyl)-6-(9-triphenylen-2-yldibenzofuran-2-yl)-1,3,5-triazine
CID 166952974
2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741491
4-[3-dibenzofuran-2-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171583329
4-(4-dibenzofuran-1-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 121460845

Frequently Asked Questions

What is the IUPAC name of 4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine (CID 142515691) is 4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cccc4oc5ccc(-c6cccc7c6ccc6ccccc67)cc5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine?
The InChIKey is SJMMJPINNHSLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2O/c1-3-12-28(13-4-1)37-26-38(44-42(43-37)29-14-5-2-6-15-29)35-19-10-20-40-41(35)36-25-30(22-24-39(36)45-40)32-17-9-18-33-31-16-8-7-11-27(31)21-23-34(32)33/h1-26H.
What are the key properties of 4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine?
4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine has a molecular weight of 574.68 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-phenanthren-1-yldibenzofuran-1-yl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 142515691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).