4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile

C41H23N3O2 — CID 153355176

IUPAC4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3cccc4oc5c(-c6ccccc6)cc(-c6ccccc6)cc5c34)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C41H23N3O2/c42-24-25-18-20-28(21-19-25)37-40-38(30-14-7-8-16-34(30)45-40)44-41(43-37)31-15-9-17-35-36(31)33-23-29(26-10-3-1-4-11-26)22-32(39(33)46-35)27-12-5-2-6-13-27/h1-23H
InChIKeySNBRMGOIRWXJOH-UHFFFAOYSA-N
MW589.65 g/mol
LogP10.82
Rot. Bonds4

About 4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile

4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile (PubChem CID 153355176) has the molecular formula C41H23N3O2 and a molecular weight of 589.65 g/mol. Its IUPAC name is 4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile
PubChem CID153355176
Molecular FormulaC41H23N3O2
Molecular Weight589.65 g/mol
Exact Mass589.18
IUPAC Name4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3cccc4oc5c(-c6ccccc6)cc(-c6ccccc6)cc5c34)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C41H23N3O2/c42-24-25-18-20-28(21-19-25)37-40-38(30-14-7-8-16-34(30)45-40)44-41(43-37)31-15-9-17-35-36(31)33-23-29(26-10-3-1-4-11-26)22-32(39(33)46-35)27-12-5-2-6-13-27/h1-23H
InChIKeySNBRMGOIRWXJOH-UHFFFAOYSA-N
XLogP10.82
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6,8-bis(3-pyridin-4-ylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;4-[4-(4-cyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzonitrile;4-[4-[4-[4-(4-cyanophenyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]benzonitrile
CID 160856208
2-(7-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 176818195
4-phenyl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176818388
2-(6,8-diphenyldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 147117573
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155049988
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 153309581
2-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 176817718
2-[6-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978730
2-[4-[6-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]dibenzofuran-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 166673424
4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309273
4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile
CID 164835293
(1Z,3Z)-1-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-phenylbuta-1,3-diene-1,4-diamine
CID 153355172

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile (CID 153355176) is 4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3cccc4oc5c(-c6ccccc6)cc(-c6ccccc6)cc5c34)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is SNBRMGOIRWXJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3O2/c42-24-25-18-20-28(21-19-25)37-40-38(30-14-7-8-16-34(30)45-40)44-41(43-37)31-15-9-17-35-36(31)33-23-29(26-10-3-1-4-11-26)22-32(39(33)46-35)27-12-5-2-6-13-27/h1-23H.
What are the key properties of 4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile?
4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 589.65 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,8-diphenyldibenzofuran-1-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 153355176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).