3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline

C49H29N3OS — CID 158635809

IUPAC3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5sc43)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-3-12-31(13-4-1)40-29-41(32-24-22-30(23-25-32)35-18-11-19-37-36-16-7-9-20-43(36)53-47(35)37)52-49(51-40)34-26-27-38-42(28-34)50-46(33-14-5-2-6-15-33)45-39-17-8-10-21-44(39)54-48(38)45/h1-29H
InChIKeyUVVOMNILLCPAHB-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.63
Rot. Bonds5

About 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline

3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline (PubChem CID 158635809) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
PubChem CID158635809
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5sc43)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-3-12-31(13-4-1)40-29-41(32-24-22-30(23-25-32)35-18-11-19-37-36-16-7-9-20-43(36)53-47(35)37)52-49(51-40)34-26-27-38-42(28-34)50-46(33-14-5-2-6-15-33)45-39-17-8-10-21-44(39)54-48(38)45/h1-29H
InChIKeyUVVOMNILLCPAHB-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

Analyze 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline with MolForge

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Related Compounds

6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163547271
3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 162124424
3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159421645
3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzofuro[3,2-c]quinoline
CID 158159286
6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[6-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163547269
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline;6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 160798448
11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-9-thia-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 158757952
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121
18-[7-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164940091
2-dibenzofuran-4-yl-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline;4-dibenzofuran-4-yl-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline;2-dibenzofuran-4-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 160814005
1-dibenzofuran-4-yl-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157466605
9-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;9-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 167557931

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline (CID 158635809) is 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5sc43)n2)cc1.
What is the InChIKey of 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is UVVOMNILLCPAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-3-12-31(13-4-1)40-29-41(32-24-22-30(23-25-32)35-18-11-19-37-36-16-7-9-20-43(36)53-47(35)37)52-49(51-40)34-26-27-38-42(28-34)50-46(33-14-5-2-6-15-33)45-39-17-8-10-21-44(39)54-48(38)45/h1-29H.
What are the key properties of 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-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 3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 158635809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).