4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C58H34N2OS2 — CID 129291419

IUPAC4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6oc7c(-c8cccc(-c9cccc%10c9sc9c(-c%11ccccc%11)cccc9%10)c8)ncnc7c6c5)c4)cccc23)cc1
InChIInChI=1S/C58H34N2OS2/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/h1-34H
InChIKeyOQNLRZVHAMUVED-UHFFFAOYSA-N
MW839.06 g/mol
LogP17.11
Rot. Bonds6

About 4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129291419) has the molecular formula C58H34N2OS2 and a molecular weight of 839.06 g/mol. Its IUPAC name is 4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID129291419
Molecular FormulaC58H34N2OS2
Molecular Weight839.06 g/mol
Exact Mass838.21
IUPAC Name4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6oc7c(-c8cccc(-c9cccc%10c9sc9c(-c%11ccccc%11)cccc9%10)c8)ncnc7c6c5)c4)cccc23)cc1
InChIInChI=1S/C58H34N2OS2/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/h1-34H
InChIKeyOQNLRZVHAMUVED-UHFFFAOYSA-N
XLogP17.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.06
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-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
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-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
8-(4-phenylphenyl)-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 167236752
4-[3-(3-dibenzofuran-1-ylphenyl)phenyl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485301
4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578604
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
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

Frequently Asked Questions

What is the IUPAC name of 4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 129291419) is 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-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6oc7c(-c8cccc(-c9cccc%10c9sc9c(-c%11ccccc%11)cccc9%10)c8)ncnc7c6c5)c4)cccc23)cc1.
What is the InChIKey of 4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OQNLRZVHAMUVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2OS2/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/h1-34H.
What are the key properties of 4,8-bis[3-(6-phenyldibenzothiophen-4-yl)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 839.06 g/mol, XLogP of 17.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129291419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).