2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine

C80H53BCl2N4O7 — CID 159169974

IUPAC2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine
SMILESCC1(C)OB(c2cccc(-c3cccc4c3oc3ccccc34)c2)OC1(C)C.Clc1nc(Cl)c2c(n1)oc1ccccc12.c1cc(-c2nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)c3c(n2)oc2ccccc23)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C46H26N2O3.C24H23BO3.C10H4Cl2N2O/c1-4-22-38-33(15-1)35-20-9-18-31(43(35)49-38)27-11-7-13-29(25-27)42-41-37-17-3-6-24-40(37)51-46(41)48-45(47-42)30-14-8-12-28(26-30)32-19-10-21-36-34-16-2-5-23-39(34)50-44(32)36;1-23(2)24(3,4)28-25(27-23)17-10-7-9-16(15-17)18-12-8-13-20-19-11-5-6-14-21(19)26-22(18)20;11-8-7-5-3-1-2-4-6(5)15-9(7)14-10(12)13-8/h1-26H;5-15H,1-4H3;1-4H
InChIKeyKLOGCMZMQYPBLR-UHFFFAOYSA-N
MW1264.04 g/mol
LogP22.08
Rot. Bonds6

About 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine

2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 159169974) has the molecular formula C80H53BCl2N4O7 and a molecular weight of 1264.04 g/mol. Its IUPAC name is 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine
PubChem CID159169974
Molecular FormulaC80H53BCl2N4O7
Molecular Weight1264.04 g/mol
Exact Mass1262.34
IUPAC Name2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine
SMILESCC1(C)OB(c2cccc(-c3cccc4c3oc3ccccc34)c2)OC1(C)C.Clc1nc(Cl)c2c(n1)oc1ccccc12.c1cc(-c2nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)c3c(n2)oc2ccccc23)cc(-c2cccc3c2oc2ccccc23)c1
InChIInChI=1S/C46H26N2O3.C24H23BO3.C10H4Cl2N2O/c1-4-22-38-33(15-1)35-20-9-18-31(43(35)49-38)27-11-7-13-29(25-27)42-41-37-17-3-6-24-40(37)51-46(41)48-45(47-42)30-14-8-12-28(26-30)32-19-10-21-36-34-16-2-5-23-39(34)50-44(32)36;1-23(2)24(3,4)28-25(27-23)17-10-7-9-16(15-17)18-12-8-13-20-19-11-5-6-14-21(19)26-22(18)20;11-8-7-5-3-1-2-4-6(5)15-9(7)14-10(12)13-8/h1-26H;5-15H,1-4H3;1-4H
InChIKeyKLOGCMZMQYPBLR-UHFFFAOYSA-N
XLogP22.08
TPSA135.72 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.04
LogP ≤ 522.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

4-bromodibenzofuran;2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;methane;iodide
CID 159504948
2-chloro-4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]-1,3,5-triazine
CID 160516582
2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002793
2-phenyl-4-[2-[2-[3-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489892
2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 157255217
2-[4-[1-(1-dibenzofuran-4-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149342660
4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628784
4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628785
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 123270176
4,4,5,5-tetramethyl-2-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-1,3,2-dioxaborolane
CID 166501631
4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 160968056
2-chloro-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine;2-dibenzofuran-4-yl-4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]phenyl]-1,3,5-triazine
CID 160760969

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine (CID 159169974) is 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine is CC1(C)OB(c2cccc(-c3cccc4c3oc3ccccc34)c2)OC1(C)C.Clc1nc(Cl)c2c(n1)oc1ccccc12.c1cc(-c2nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)c3c(n2)oc2ccccc23)cc(-c2cccc3c2oc2ccccc23)c1.
What is the InChIKey of 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is KLOGCMZMQYPBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2O3.C24H23BO3.C10H4Cl2N2O/c1-4-22-38-33(15-1)35-20-9-18-31(43(35)49-38)27-11-7-13-29(25-27)42-41-37-17-3-6-24-40(37)51-46(41)48-45(47-42)30-14-8-12-28(26-30)32-19-10-21-36-34-16-2-5-23-39(34)50-44(32)36;1-23(2)24(3,4)28-25(27-23)17-10-7-9-16(15-17)18-12-8-13-20-19-11-5-6-14-21(19)26-22(18)20;11-8-7-5-3-1-2-4-6(5)15-9(7)14-10(12)13-8/h1-26H;5-15H,1-4H3;1-4H.
What are the key properties of 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine?
2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 1264.04 g/mol, XLogP of 22.08, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-dibenzofuran-4-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-dichloro-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 159169974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).