2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline

C61H36N4S — CID 90050149

IUPAC2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4cnc5c(ccc6cccnc65)c4)ccc3-c3ccc(-c4cnc5c(ccc6ccc(-c7cccc8c7sc7ccccc78)nc65)c4)cc32)cc1
InChIInChI=1S/C61H36N4S/c1-3-12-45(13-4-1)61(46-14-5-2-6-15-46)52-33-39(43-31-41-22-20-37-11-10-30-62-56(37)57(41)63-35-43)24-27-47(52)48-28-25-40(34-53(48)61)44-32-42-23-21-38-26-29-54(65-59(38)58(42)64-36-44)51-18-9-17-50-49-16-7-8-19-55(49)66-60(50)51/h1-36H
InChIKeyCULDKOYCPJNVGD-UHFFFAOYSA-N
MW857.05 g/mol
LogP15.61
Rot. Bonds5

About 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline

2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline (PubChem CID 90050149) has the molecular formula C61H36N4S and a molecular weight of 857.05 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline
PubChem CID90050149
Molecular FormulaC61H36N4S
Molecular Weight857.05 g/mol
Exact Mass856.27
IUPAC Name2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4cnc5c(ccc6cccnc65)c4)ccc3-c3ccc(-c4cnc5c(ccc6ccc(-c7cccc8c7sc7ccccc78)nc65)c4)cc32)cc1
InChIInChI=1S/C61H36N4S/c1-3-12-45(13-4-1)61(46-14-5-2-6-15-46)52-33-39(43-31-41-22-20-37-11-10-30-62-56(37)57(41)63-35-43)24-27-47(52)48-28-25-40(34-53(48)61)44-32-42-23-21-38-26-29-54(65-59(38)58(42)64-36-44)51-18-9-17-50-49-16-7-8-19-55(49)66-60(50)51/h1-36H
InChIKeyCULDKOYCPJNVGD-UHFFFAOYSA-N
XLogP15.61
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.05
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline (CID 90050149) is 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline is c1ccc(C2(c3ccccc3)c3cc(-c4cnc5c(ccc6cccnc65)c4)ccc3-c3ccc(-c4cnc5c(ccc6ccc(-c7cccc8c7sc7ccccc78)nc65)c4)cc32)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline?
The InChIKey is CULDKOYCPJNVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4S/c1-3-12-45(13-4-1)61(46-14-5-2-6-15-46)52-33-39(43-31-41-22-20-37-11-10-30-62-56(37)57(41)63-35-43)24-27-47(52)48-28-25-40(34-53(48)61)44-32-42-23-21-38-26-29-54(65-59(38)58(42)64-36-44)51-18-9-17-50-49-16-7-8-19-55(49)66-60(50)51/h1-36H.
What are the key properties of 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline?
2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline has a molecular weight of 857.05 g/mol, XLogP of 15.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-8-[7-(1,10-phenanthrolin-3-yl)-9,9-diphenylfluoren-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 90050149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).