2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline

C33H19N3S — CID 153277511

IUPAC2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline
SMILESc1cc(-c2cccc3sc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)c2ccncc2c1
InChIInChI=1S/C33H19N3S/c1-4-23-19-34-17-15-24(23)25(6-1)26-7-2-8-30-31(26)27-18-22(12-14-29(27)37-30)28-13-11-21-10-9-20-5-3-16-35-32(20)33(21)36-28/h1-19H
InChIKeyHEOASSKDHQIFGR-UHFFFAOYSA-N
MW489.60 g/mol
LogP9.03
Rot. Bonds2

About 2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline

2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline (PubChem CID 153277511) has the molecular formula C33H19N3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline
PubChem CID153277511
Molecular FormulaC33H19N3S
Molecular Weight489.60 g/mol
Exact Mass489.13
IUPAC Name2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline
SMILESc1cc(-c2cccc3sc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)c2ccncc2c1
InChIInChI=1S/C33H19N3S/c1-4-23-19-34-17-15-24(23)25(6-1)26-7-2-8-30-31(26)27-18-22(12-14-29(27)37-30)28-13-11-21-10-9-20-5-3-16-35-32(20)33(21)36-28/h1-19H
InChIKeyHEOASSKDHQIFGR-UHFFFAOYSA-N
XLogP9.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 59.03
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-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-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
CID 142462478
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-(5-isoquinolin-5-yl-9H-fluoren-3-yl)-1,10-phenanthroline
CID 163639203
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-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
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-[7-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)naphthalen-2-yl]-1,10-phenanthroline
CID 171057171
3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline
CID 138739195
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 146367503

Frequently Asked Questions

What is the IUPAC name of 2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline?
The IUPAC name of 2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline (CID 153277511) is 2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline is c1cc(-c2cccc3sc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)c2ccncc2c1.
What is the InChIKey of 2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline?
The InChIKey is HEOASSKDHQIFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3S/c1-4-23-19-34-17-15-24(23)25(6-1)26-7-2-8-30-31(26)27-18-22(12-14-29(27)37-30)28-13-11-21-10-9-20-5-3-16-35-32(20)33(21)36-28/h1-19H.
What are the key properties of 2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline?
2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline has a molecular weight of 489.60 g/mol, XLogP of 9.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline is sourced from PubChem (CID 153277511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).