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

C53H31N3OS — CID 158757952

IUPAC11-[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
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3ccc(-c4nc5cc6ccccc6cc5c5c4sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C53H31N3OS/c1-2-12-32(13-3-1)44-31-45(38-17-10-16-37(28-38)39-20-11-21-41-40-18-6-8-22-47(40)57-51(39)41)56-53(55-44)34-26-24-33(25-27-34)50-52-49(42-19-7-9-23-48(42)58-52)43-29-35-14-4-5-15-36(35)30-46(43)54-50/h1-31H
InChIKeyIOHOPSVMJZTYPC-UHFFFAOYSA-N
MW757.92 g/mol
LogP14.78
Rot. Bonds5

About 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

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 (PubChem CID 158757952) has the molecular formula C53H31N3OS and a molecular weight of 757.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID158757952
Molecular FormulaC53H31N3OS
Molecular Weight757.92 g/mol
Exact Mass757.22
IUPAC Name11-[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
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3ccc(-c4nc5cc6ccccc6cc5c5c4sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C53H31N3OS/c1-2-12-32(13-3-1)44-31-45(38-17-10-16-37(28-38)39-20-11-21-41-40-18-6-8-22-47(40)57-51(39)41)56-53(55-44)34-26-24-33(25-27-34)50-52-49(42-19-7-9-23-48(42)58-52)43-29-35-14-4-5-15-36(35)30-46(43)54-50/h1-31H
InChIKeyIOHOPSVMJZTYPC-UHFFFAOYSA-N
XLogP14.78
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159421645
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
11-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]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 162703489
3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 158635809
6-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-[1]benzothiolo[2,3-c]quinoline;6-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 160897617
2-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 161408262
6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163547271
11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 162152870
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-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 162703566
4-[3-(2-dibenzofuran-4-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171582779
6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 146489521
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3ccc(-c4nc5cc6ccccc6cc5c5c4sc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is IOHOPSVMJZTYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-2-12-32(13-3-1)44-31-45(38-17-10-16-37(28-38)39-20-11-21-41-40-18-6-8-22-47(40)57-51(39)41)56-53(55-44)34-26-24-33(25-27-34)50-52-49(42-19-7-9-23-48(42)58-52)43-29-35-14-4-5-15-36(35)30-46(43)54-50/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 757.92 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158757952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).