2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline

C39H23N3S — CID 146210879

IUPAC2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc6sc7cccc(-c8ccc9cnccc9c8)c7c6c5)nc4c3n2)cc1
InChIInChI=1S/C39H23N3S/c1-2-5-24(6-3-1)33-16-13-25-9-10-26-14-17-34(42-39(26)38(25)41-33)29-15-18-35-32(22-29)37-31(7-4-8-36(37)43-35)28-11-12-30-23-40-20-19-27(30)21-28/h1-23H
InChIKeyZCNUXJLNQBWGPD-UHFFFAOYSA-N
MW565.70 g/mol
LogP10.70
Rot. Bonds3

About 2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline

2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline (PubChem CID 146210879) has the molecular formula C39H23N3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline
PubChem CID146210879
Molecular FormulaC39H23N3S
Molecular Weight565.70 g/mol
Exact Mass565.16
IUPAC Name2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc6sc7cccc(-c8ccc9cnccc9c8)c7c6c5)nc4c3n2)cc1
InChIInChI=1S/C39H23N3S/c1-2-5-24(6-3-1)33-16-13-25-9-10-26-14-17-34(42-39(26)38(25)41-33)29-15-18-35-32(22-29)37-31(7-4-8-36(37)43-35)28-11-12-30-23-40-20-19-27(30)21-28/h1-23H
InChIKeyZCNUXJLNQBWGPD-UHFFFAOYSA-N
XLogP10.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 510.70
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

2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline
CID 147525340
2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277474
2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277511
2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
CID 142462478
2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline
CID 134410357
2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 154954936
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
2-phenyl-9-(10-phenyl-6-pyridin-3-ylphenanthridin-2-yl)-1,10-phenanthroline
CID 146550015
2-[2,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050133
2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 154954908
2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
CID 90050017
2-phenyl-9-(10-phenyl-6-pyridin-4-ylphenanthridin-2-yl)-1,10-phenanthroline
CID 146548687

Frequently Asked Questions

What is the IUPAC name of 2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline (CID 146210879) is 2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc6sc7cccc(-c8ccc9cnccc9c8)c7c6c5)nc4c3n2)cc1.
What is the InChIKey of 2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline?
The InChIKey is ZCNUXJLNQBWGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S/c1-2-5-24(6-3-1)33-16-13-25-9-10-26-14-17-34(42-39(26)38(25)41-33)29-15-18-35-32(22-29)37-31(7-4-8-36(37)43-35)28-11-12-30-23-40-20-19-27(30)21-28/h1-23H.
What are the key properties of 2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline?
2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline has a molecular weight of 565.70 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 146210879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).