8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid

C68H42BClN4O4S2 — CID 158362592

IUPAC8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid
SMILESClc1ccc2oc3c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc3c2c1.OB(O)c1ccccc1.c1ccc(-c2ccc3oc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)ncnc4c3c2)cc1
InChIInChI=1S/C34H20N2OS.C28H15ClN2OS.C6H7BO2/c1-2-8-21(9-3-1)22-16-17-29-28(19-22)32-33(37-29)31(35-20-36-32)24-11-6-10-23(18-24)25-13-7-14-27-26-12-4-5-15-30(26)38-34(25)27;29-18-11-12-23-22(14-18)26-27(32-23)25(30-15-31-26)17-6-3-5-16(13-17)19-8-4-9-21-20-7-1-2-10-24(20)33-28(19)21;8-7(9)6-4-2-1-3-5-6/h1-20H;1-15H;1-5,8-9H
InChIKeyGTQNTAQKODCCPQ-UHFFFAOYSA-N
MW1089.51 g/mol
LogP17.84
Rot. Bonds6

About 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid

8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid (PubChem CID 158362592) has the molecular formula C68H42BClN4O4S2 and a molecular weight of 1089.51 g/mol. Its IUPAC name is 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid.

Molecular Properties

Compound Name8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid
PubChem CID158362592
Molecular FormulaC68H42BClN4O4S2
Molecular Weight1089.51 g/mol
Exact Mass1088.24
IUPAC Name8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid
SMILESClc1ccc2oc3c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc3c2c1.OB(O)c1ccccc1.c1ccc(-c2ccc3oc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)ncnc4c3c2)cc1
InChIInChI=1S/C34H20N2OS.C28H15ClN2OS.C6H7BO2/c1-2-8-21(9-3-1)22-16-17-29-28(19-22)32-33(37-29)31(35-20-36-32)24-11-6-10-23(18-24)25-13-7-14-27-26-12-4-5-15-30(26)38-34(25)27;29-18-11-12-23-22(14-18)26-27(32-23)25(30-15-31-26)17-6-3-5-16(13-17)19-8-4-9-21-20-7-1-2-10-24(20)33-28(19)21;8-7(9)6-4-2-1-3-5-6/h1-20H;1-15H;1-5,8-9H
InChIKeyGTQNTAQKODCCPQ-UHFFFAOYSA-N
XLogP17.84
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.51
LogP ≤ 517.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid with MolForge

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Related Compounds

8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 159799656
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485304
4-(3-dibenzothiophen-4-ylphenyl)-8-[3-phenyl-5-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170655080
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485325
4-(4-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578991
8-(3-dibenzofuran-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-dibenzothiophen-4-yl-4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 159560395
4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291419
CID 158936757
CID 158936757
4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578604
4,8-bis(3-dibenzothiophen-4-ylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4,8-bis(3-dibenzothiophen-4-ylphenyl)-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 160742513
4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291463

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid?
The IUPAC name of 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid (CID 158362592) is 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid.
What is the SMILES notation for 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid?
The canonical SMILES for 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid is Clc1ccc2oc3c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc3c2c1.OB(O)c1ccccc1.c1ccc(-c2ccc3oc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)ncnc4c3c2)cc1.
What is the InChIKey of 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid?
The InChIKey is GTQNTAQKODCCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2OS.C28H15ClN2OS.C6H7BO2/c1-2-8-21(9-3-1)22-16-17-29-28(19-22)32-33(37-29)31(35-20-36-32)24-11-6-10-23(18-24)25-13-7-14-27-26-12-4-5-15-30(26)38-34(25)27;29-18-11-12-23-22(14-18)26-27(32-23)25(30-15-31-26)17-6-3-5-16(13-17)19-8-4-9-21-20-7-1-2-10-24(20)33-28(19)21;8-7(9)6-4-2-1-3-5-6/h1-20H;1-15H;1-5,8-9H.
What are the key properties of 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid?
8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid has a molecular weight of 1089.51 g/mol, XLogP of 17.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid is sourced from PubChem (CID 158362592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).