2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline

C49H29N3OS — CID 159546737

IUPAC2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5ccc(-c6cccc7sc8ccccc8c67)cc5c5c4oc4ccccc45)c3)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-3-13-30(14-4-1)40-29-41(31-15-5-2-6-16-31)52-49(51-40)34-18-11-17-33(27-34)47-48-46(36-19-7-9-22-42(36)53-48)38-28-32(25-26-39(38)50-47)35-21-12-24-44-45(35)37-20-8-10-23-43(37)54-44/h1-29H
InChIKeyTUFRMGSVMUHSAO-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.63
Rot. Bonds5

About 2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline

2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline (PubChem CID 159546737) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
PubChem CID159546737
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5ccc(-c6cccc7sc8ccccc8c67)cc5c5c4oc4ccccc45)c3)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-3-13-30(14-4-1)40-29-41(31-15-5-2-6-16-31)52-49(51-40)34-18-11-17-33(27-34)47-48-46(36-19-7-9-22-42(36)53-48)38-28-32(25-26-39(38)50-47)35-21-12-24-44-45(35)37-20-8-10-23-43(37)54-44/h1-29H
InChIKeyTUFRMGSVMUHSAO-UHFFFAOYSA-N
XLogP13.63
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[4-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 163447676
4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
CID 159299055
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 129085845
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline
CID 158269231
2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 159145232
4-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 155079072
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078881
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 157332504
11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703565
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
6-[3-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(3-phenylphenyl)-[1]benzofuro[2,3-c]quinoline
CID 159864147
2-[3,5-bis(3-dibenzofuran-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(3-dibenzothiophen-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158143697

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline?
The IUPAC name of 2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline (CID 159546737) is 2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline.
What is the SMILES notation for 2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline?
The canonical SMILES for 2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5ccc(-c6cccc7sc8ccccc8c67)cc5c5c4oc4ccccc45)c3)n2)cc1.
What is the InChIKey of 2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline?
The InChIKey is TUFRMGSVMUHSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-3-13-30(14-4-1)40-29-41(31-15-5-2-6-16-31)52-49(51-40)34-18-11-17-33(27-34)47-48-46(36-19-7-9-22-42(36)53-48)38-28-32(25-26-39(38)50-47)35-21-12-24-44-45(35)37-20-8-10-23-43(37)54-44/h1-29H.
What are the key properties of 2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline?
2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline has a molecular weight of 707.86 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 159546737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).