2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine

C42H26N2O — CID 166953199

IUPAC2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3c(-c5ccc6c(ccc7ccccc76)c5)cccc34)n2)cc1
InChIInChI=1S/C42H26N2O/c1-3-11-28(12-4-1)38-26-39(29-13-5-2-6-14-29)44-42(43-38)32-21-23-36-37-17-9-16-35(41(37)45-40(36)25-32)31-20-22-34-30(24-31)19-18-27-10-7-8-15-33(27)34/h1-26H
InChIKeyLNKTZLCEAABXPC-UHFFFAOYSA-N
MW574.68 g/mol
LogP11.35
Rot. Bonds4

About 2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine

2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine (PubChem CID 166953199) has the molecular formula C42H26N2O and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine
PubChem CID166953199
Molecular FormulaC42H26N2O
Molecular Weight574.68 g/mol
Exact Mass574.20
IUPAC Name2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3c(-c5ccc6c(ccc7ccccc76)c5)cccc34)n2)cc1
InChIInChI=1S/C42H26N2O/c1-3-11-28(12-4-1)38-26-39(29-13-5-2-6-14-29)44-42(43-38)32-21-23-36-37-17-9-16-35(41(37)45-40(36)25-32)31-20-22-34-30(24-31)19-18-27-10-7-8-15-33(27)34/h1-26H
InChIKeyLNKTZLCEAABXPC-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-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465665
4-(3-dibenzofuran-4-ylphenyl)-2-naphthalen-2-yl-6-(4-phenylphenyl)pyrimidine
CID 130465796
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
2-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 154613855
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583506
4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine
CID 139447211
4,6-bis(4-dibenzofuran-3-ylphenyl)-2-phenylpyrimidine;4,6-bis(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidine;4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidine;2,4,6-tris(4-dibenzofuran-4-ylphenyl)pyrimidine
CID 162075982
4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 121460850
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
2-[3-[18-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
CID 59147414
2-(4-naphthalen-2-ylphenyl)-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170213977
4-(3-dibenzofuran-4-yl-5-naphthalen-1-ylphenyl)-6-phenanthren-3-yl-2-phenylpyrimidine
CID 171582841

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine?
The IUPAC name of 2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine (CID 166953199) is 2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine?
The canonical SMILES for 2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)oc3c(-c5ccc6c(ccc7ccccc76)c5)cccc34)n2)cc1.
What is the InChIKey of 2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine?
The InChIKey is LNKTZLCEAABXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2O/c1-3-11-28(12-4-1)38-26-39(29-13-5-2-6-14-29)44-42(43-38)32-21-23-36-37-17-9-16-35(41(37)45-40(36)25-32)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-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine?
2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-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 2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine is sourced from PubChem (CID 166953199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).