4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine

C57H35N3S — CID 155249580

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5c(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cccc5c5c4ccc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C57H35N3S/c1-3-15-37(16-4-1)50-35-51(59-57(58-50)40-17-5-2-6-18-40)38-28-30-39(31-29-38)54-49-33-32-36-14-7-8-21-43(36)53(49)48-26-12-23-44(55(48)60-54)41-19-11-20-42(34-41)45-24-13-25-47-46-22-9-10-27-52(46)61-56(45)47/h1-35H
InChIKeyVYSLTMLSVRJTFX-UHFFFAOYSA-N
MW794.00 g/mol
LogP15.70
Rot. Bonds6

About 4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine

4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine (PubChem CID 155249580) has the molecular formula C57H35N3S and a molecular weight of 794.00 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
PubChem CID155249580
Molecular FormulaC57H35N3S
Molecular Weight794.00 g/mol
Exact Mass793.26
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5c(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cccc5c5c4ccc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C57H35N3S/c1-3-15-37(16-4-1)50-35-51(59-57(58-50)40-17-5-2-6-18-40)38-28-30-39(31-29-38)54-49-33-32-36-14-7-8-21-43(36)53(49)48-26-12-23-44(55(48)60-54)41-19-11-20-42(34-41)45-24-13-25-47-46-22-9-10-27-52(46)61-56(45)47/h1-35H
InChIKeyVYSLTMLSVRJTFX-UHFFFAOYSA-N
XLogP15.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.00
LogP ≤ 515.70
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

6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 157355348
2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 153084014
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine
CID 148540354
4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 148953478
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6,10-diphenylphenanthridine
CID 146549386
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 171582778
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine (CID 155249580) is 4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine is c1ccc(-c2cc(-c3ccc(-c4nc5c(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cccc5c5c4ccc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is VYSLTMLSVRJTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3S/c1-3-15-37(16-4-1)50-35-51(59-57(58-50)40-17-5-2-6-18-40)38-28-30-39(31-29-38)54-49-33-32-36-14-7-8-21-43(36)53(49)48-26-12-23-44(55(48)60-54)41-19-11-20-42(34-41)45-24-13-25-47-46-22-9-10-27-52(46)61-56(45)47/h1-35H.
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 794.00 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 155249580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).