2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline

C39H23N3S — CID 153277474

IUPAC2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc6sc7cccc(-c8ccc9cccnc9c8)c7c6c5)nc4c3n2)cc1
InChIInChI=1S/C39H23N3S/c1-2-6-24(7-3-1)32-18-15-26-12-13-27-16-19-33(42-39(27)38(26)41-32)29-17-20-35-31(22-29)37-30(9-4-10-36(37)43-35)28-14-11-25-8-5-21-40-34(25)23-28/h1-23H
InChIKeyVNKTVJUUUKPWFE-UHFFFAOYSA-N
MW565.70 g/mol
LogP10.70
Rot. Bonds3

About 2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline

2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline (PubChem CID 153277474) has the molecular formula C39H23N3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline
PubChem CID153277474
Molecular FormulaC39H23N3S
Molecular Weight565.70 g/mol
Exact Mass565.16
IUPAC Name2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc6sc7cccc(-c8ccc9cccnc9c8)c7c6c5)nc4c3n2)cc1
InChIInChI=1S/C39H23N3S/c1-2-6-24(7-3-1)32-18-15-26-12-13-27-16-19-33(42-39(27)38(26)41-32)29-17-20-35-31(22-29)37-30(9-4-10-36(37)43-35)28-14-11-25-8-5-21-40-34(25)23-28/h1-23H
InChIKeyVNKTVJUUUKPWFE-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-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline
CID 146210879
2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
CID 142462478
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-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277511
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-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-[3-[7-(2-phenylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 155023081
2-[3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)phenyl]-1,10-phenanthroline
CID 121368462
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline
CID 138739195
9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline
CID 142462446

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline?
The IUPAC name of 2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline (CID 153277474) is 2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline?
The canonical SMILES for 2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc6sc7cccc(-c8ccc9cccnc9c8)c7c6c5)nc4c3n2)cc1.
What is the InChIKey of 2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline?
The InChIKey is VNKTVJUUUKPWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S/c1-2-6-24(7-3-1)32-18-15-26-12-13-27-16-19-33(42-39(27)38(26)41-32)29-17-20-35-31(22-29)37-30(9-4-10-36(37)43-35)28-14-11-25-8-5-21-40-34(25)23-28/h1-23H.
What are the key properties of 2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline?
2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-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-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 153277474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).