2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile

C50H33N3O2 — CID 163849567

IUPAC2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile
SMILESCC1(C)c2ccccc2Oc2c(C#N)cc(-c3cccc(-c4cc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C50H33N3O2/c1-50(2)41-19-7-9-21-46(41)55-47-37(30-51)27-36(28-42(47)50)34-14-10-15-35(26-34)44-29-43(52-49(53-44)33-12-4-3-5-13-33)32-24-22-31(23-25-32)38-17-11-18-40-39-16-6-8-20-45(39)54-48(38)40/h3-29H,1-2H3
InChIKeyOTEHCRPIIBUKMX-UHFFFAOYSA-N
MW707.83 g/mol
LogP13.01
Rot. Bonds5

About 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile

2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile (PubChem CID 163849567) has the molecular formula C50H33N3O2 and a molecular weight of 707.83 g/mol. Its IUPAC name is 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile
PubChem CID163849567
Molecular FormulaC50H33N3O2
Molecular Weight707.83 g/mol
Exact Mass707.26
IUPAC Name2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile
SMILESCC1(C)c2ccccc2Oc2c(C#N)cc(-c3cccc(-c4cc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C50H33N3O2/c1-50(2)41-19-7-9-21-46(41)55-47-37(30-51)27-36(28-42(47)50)34-14-10-15-35(26-34)44-29-43(52-49(53-44)33-12-4-3-5-13-33)32-24-22-31(23-25-32)38-17-11-18-40-39-16-6-8-20-45(39)54-48(38)40/h3-29H,1-2H3
InChIKeyOTEHCRPIIBUKMX-UHFFFAOYSA-N
XLogP13.01
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585086
4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine
CID 167178156
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenylpyrimidine
CID 138575270
2-dibenzofuran-4-yl-4-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614151
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 160795004
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenylpyrimidine
CID 171585448
4-[3-dibenzofuran-4-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585452
4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine
CID 126729058
4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)-2,6-diphenylpyrimidine
CID 126729223
4-(4-dibenzofuran-4-ylphenyl)-6-[3-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171601900
4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(4-fluorophenyl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 159545616
2-[3-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154613834

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile?
The IUPAC name of 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile (CID 163849567) is 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile.
What is the SMILES notation for 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile?
The canonical SMILES for 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile is CC1(C)c2ccccc2Oc2c(C#N)cc(-c3cccc(-c4cc(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile?
The InChIKey is OTEHCRPIIBUKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O2/c1-50(2)41-19-7-9-21-46(41)55-47-37(30-51)27-36(28-42(47)50)34-14-10-15-35(26-34)44-29-43(52-49(53-44)33-12-4-3-5-13-33)32-24-22-31(23-25-32)38-17-11-18-40-39-16-6-8-20-45(39)54-48(38)40/h3-29H,1-2H3.
What are the key properties of 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile?
2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile has a molecular weight of 707.83 g/mol, XLogP of 13.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile is sourced from PubChem (CID 163849567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).