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

C162H94N6O3S6 — CID 160742513

IUPAC4,8-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
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cc3c2oc2c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc23)cc1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6oc7c(-c8cccc(-c9cccc%10c9sc9c(-c%11ccccc%11)cccc9%10)c8)ncnc7c6c5)c4)cccc23)cc1.c1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c3oc4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4c3n2)cc1
InChIInChI=1S/C58H34N2OS2.2C52H30N2OS2/c1-3-13-35(14-4-1)42-21-9-25-46-48-27-11-23-44(57(48)62-55(42)46)39-18-7-17-37(31-39)38-29-30-51-50(33-38)53-54(61-51)52(59-34-60-53)41-20-8-19-40(32-41)45-24-12-28-49-47-26-10-22-43(56(47)63-58(45)49)36-15-5-2-6-16-36;1-2-12-31(13-3-1)43-28-36(32-14-8-15-33(26-32)37-20-10-22-41-39-18-4-6-24-45(39)56-51(37)41)29-44-48-50(55-49(43)44)47(53-30-54-48)35-17-9-16-34(27-35)38-21-11-23-42-40-19-5-7-25-46(40)57-52(38)42;1-2-12-31(13-3-1)52-53-47(36-17-9-16-35(29-36)38-21-11-23-42-40-19-5-7-25-46(40)57-51(38)42)49-48(54-52)43-30-33(26-27-44(43)55-49)32-14-8-15-34(28-32)37-20-10-22-41-39-18-4-6-24-45(39)56-50(37)41/h1-34H;2*1-30H
InChIKeyRVTRQKPBIYUAPF-UHFFFAOYSA-N
MW2364.97 g/mol
LogP48.01
Rot. Bonds16

About 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

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 (PubChem CID 160742513) has the molecular formula C162H94N6O3S6 and a molecular weight of 2364.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,8-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
PubChem CID160742513
Molecular FormulaC162H94N6O3S6
Molecular Weight2364.97 g/mol
Exact Mass2362.57
IUPAC Name4,8-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
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cc3c2oc2c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc23)cc1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6oc7c(-c8cccc(-c9cccc%10c9sc9c(-c%11ccccc%11)cccc9%10)c8)ncnc7c6c5)c4)cccc23)cc1.c1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c3oc4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4c3n2)cc1
InChIInChI=1S/C58H34N2OS2.2C52H30N2OS2/c1-3-13-35(14-4-1)42-21-9-25-46-48-27-11-23-44(57(48)62-55(42)46)39-18-7-17-37(31-39)38-29-30-51-50(33-38)53-54(61-51)52(59-34-60-53)41-20-8-19-40(32-41)45-24-12-28-49-47-26-10-22-43(56(47)63-58(45)49)36-15-5-2-6-16-36;1-2-12-31(13-3-1)43-28-36(32-14-8-15-33(26-32)37-20-10-22-41-39-18-4-6-24-45(39)56-51(37)41)29-44-48-50(55-49(43)44)47(53-30-54-48)35-17-9-16-34(27-35)38-21-11-23-42-40-19-5-7-25-46(40)57-52(38)42;1-2-12-31(13-3-1)52-53-47(36-17-9-16-35(29-36)38-21-11-23-42-40-19-5-7-25-46(40)57-51(38)42)49-48(54-52)43-30-33(26-27-44(43)55-49)32-14-8-15-34(28-32)37-20-10-22-41-39-18-4-6-24-45(39)56-50(37)41/h1-34H;2*1-30H
InChIKeyRVTRQKPBIYUAPF-UHFFFAOYSA-N
XLogP48.01
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002364.97
LogP ≤ 548.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

4-(3-dibenzothiophen-4-ylphenyl)-8-[3-phenyl-5-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170655080
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485304
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
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291419
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
4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291463
2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485320
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
2-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 155050043
4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)cc3c2oc2c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc23)cc1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6oc7c(-c8cccc(-c9cccc%10c9sc9c(-c%11ccccc%11)cccc9%10)c8)ncnc7c6c5)c4)cccc23)cc1.c1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c3oc4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4c3n2)cc1.
What is the InChIKey of 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?
The InChIKey is RVTRQKPBIYUAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2OS2.2C52H30N2OS2/c1-3-13-35(14-4-1)42-21-9-25-46-48-27-11-23-44(57(48)62-55(42)46)39-18-7-17-37(31-39)38-29-30-51-50(33-38)53-54(61-51)52(59-34-60-53)41-20-8-19-40(32-41)45-24-12-28-49-47-26-10-22-43(56(47)63-58(45)49)36-15-5-2-6-16-36;1-2-12-31(13-3-1)43-28-36(32-14-8-15-33(26-32)37-20-10-22-41-39-18-4-6-24-45(39)56-51(37)41)29-44-48-50(55-49(43)44)47(53-30-54-48)35-17-9-16-34(27-35)38-21-11-23-42-40-19-5-7-25-46(40)57-52(38)42;1-2-12-31(13-3-1)52-53-47(36-17-9-16-35(29-36)38-21-11-23-42-40-19-5-7-25-46(40)57-51(38)42)49-48(54-52)43-30-33(26-27-44(43)55-49)32-14-8-15-34(28-32)37-20-10-22-41-39-18-4-6-24-45(39)56-50(37)41/h1-34H;2*1-30H.
What are the key properties of 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?
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 has a molecular weight of 2364.97 g/mol, XLogP of 48.01, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160742513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).