4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine

C47H29N3S — CID 134316406

IUPAC4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2cc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4ccnc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-13-30(14-4-1)42-29-43(50-47(49-42)31-15-5-2-6-16-31)35-26-33(37-23-24-48-45-40-21-11-12-22-44(40)51-46(37)45)25-34(27-35)41-28-32-17-7-8-18-36(32)38-19-9-10-20-39(38)41/h1-29H
InChIKeyNUKOBKONSIAZPY-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

About 4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine

4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 134316406) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID134316406
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2cc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4ccnc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-13-30(14-4-1)42-29-43(50-47(49-42)31-15-5-2-6-16-31)35-26-33(37-23-24-48-45-40-21-11-12-22-44(40)51-46(37)45)25-34(27-35)41-28-32-17-7-8-18-36(32)38-19-9-10-20-39(38)41/h1-29H
InChIKeyNUKOBKONSIAZPY-UHFFFAOYSA-N
XLogP12.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,6-diphenylpyrimidin-4-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 158890756
4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 142298068
4-[3-(4,6-diphenylpyrimidin-2-yl)-5-fluoranthen-3-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(2,6-diphenylpyrimidin-4-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenylpyrimidin-2-yl)-5-naphthalen-1-ylphenyl]-[1]benzothiolo[3,2-b]pyridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-fluoranthen-3-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 158464421
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
CID 171583781
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 130262585

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine (CID 134316406) is 4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine is c1ccc(-c2cc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4ccnc5c4sc4ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is NUKOBKONSIAZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-13-30(14-4-1)42-29-43(50-47(49-42)31-15-5-2-6-16-31)35-26-33(37-23-24-48-45-40-21-11-12-22-44(40)51-46(37)45)25-34(27-35)41-28-32-17-7-8-18-36(32)38-19-9-10-20-39(38)41/h1-29H.
What are the key properties of 4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine?
4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 134316406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).