4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine

C44H26N2OS — CID 146669962

IUPAC4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine
SMILESc1ccc(-c2ccc3ccccc3c2-c2nc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C44H26N2OS/c1-2-12-27(13-3-1)30-25-24-28-14-4-5-15-29(28)41(30)44-45-37(35-20-10-18-33-31-16-6-8-22-39(31)47-42(33)35)26-38(46-44)36-21-11-19-34-32-17-7-9-23-40(32)48-43(34)36/h1-26H
InChIKeyOTHSFIRKVMLNBZ-UHFFFAOYSA-N
MW630.77 g/mol
LogP12.57
Rot. Bonds4

About 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine

4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine (PubChem CID 146669962) has the molecular formula C44H26N2OS and a molecular weight of 630.77 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine
PubChem CID146669962
Molecular FormulaC44H26N2OS
Molecular Weight630.77 g/mol
Exact Mass630.18
IUPAC Name4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine
SMILESc1ccc(-c2ccc3ccccc3c2-c2nc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C44H26N2OS/c1-2-12-27(13-3-1)30-25-24-28-14-4-5-15-29(28)41(30)44-45-37(35-20-10-18-33-31-16-6-8-22-39(31)47-42(33)35)26-38(46-44)36-21-11-19-34-32-17-7-9-23-40(32)48-43(34)36/h1-26H
InChIKeyOTHSFIRKVMLNBZ-UHFFFAOYSA-N
XLogP12.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-4-yl-4,6-bis(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 155480714
4,6-di(dibenzofuran-4-yl)-2-[2-phenyl-6-(4-phenylphenyl)phenyl]pyrimidine
CID 167349519
2-dibenzofuran-4-yl-4,6-bis[2-(3-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 155481375
2-dibenzothiophen-4-yl-4-(2-phenylnaphthalen-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139442293
4,6-di(dibenzothiophen-4-yl)-2-[6-phenyl-2-(3-phenylphenyl)naphthalen-1-yl]pyrimidine
CID 167349340
4,6-di(dibenzothiophen-4-yl)-2-[3,6-diphenyl-2-(3-phenylphenyl)phenyl]pyrimidine
CID 167349686
2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 155481410
4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine
CID 167349581
4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine
CID 167349464
2-dibenzofuran-4-yl-4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazine
CID 155077964
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine
CID 167349739

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine?
The IUPAC name of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine (CID 146669962) is 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine is c1ccc(-c2ccc3ccccc3c2-c2nc(-c3cccc4c3oc3ccccc34)cc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine?
The InChIKey is OTHSFIRKVMLNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS/c1-2-12-27(13-3-1)30-25-24-28-14-4-5-15-29(28)41(30)44-45-37(35-20-10-18-33-31-16-6-8-22-39(31)47-42(33)35)26-38(46-44)36-21-11-19-34-32-17-7-9-23-40(32)48-43(34)36/h1-26H.
What are the key properties of 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine?
4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine has a molecular weight of 630.77 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-2-(2-phenylnaphthalen-1-yl)pyrimidine is sourced from PubChem (CID 146669962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).