3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline

C37H21N3S — CID 138739309

IUPAC3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5c(ccc6sc7ccccc7c65)n4)c4ccccc34)nc12
InChIInChI=1S/C37H21N3S/c1-2-8-25-24(7-1)26(14-15-27(25)31-17-13-23-12-11-22-6-5-21-38-36(22)37(23)40-31)30-18-16-28-32(39-30)19-20-34-35(28)29-9-3-4-10-33(29)41-34/h1-21H
InChIKeyKFJQGSGDLQMHLC-UHFFFAOYSA-N
MW539.66 g/mol
LogP10.19
Rot. Bonds2

About 3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline

3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline (PubChem CID 138739309) has the molecular formula C37H21N3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline.

Molecular Properties

Compound Name3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline
PubChem CID138739309
Molecular FormulaC37H21N3S
Molecular Weight539.66 g/mol
Exact Mass539.15
IUPAC Name3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5c(ccc6sc7ccccc7c65)n4)c4ccccc34)nc12
InChIInChI=1S/C37H21N3S/c1-2-8-25-24(7-1)26(14-15-27(25)31-17-13-23-12-11-22-6-5-21-38-36(22)37(23)40-31)30-18-16-28-32(39-30)19-20-34-35(28)29-9-3-4-10-33(29)41-34/h1-21H
InChIKeyKFJQGSGDLQMHLC-UHFFFAOYSA-N
XLogP10.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 510.19
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

3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline
CID 138739195
7-[5-(1,10-phenanthrolin-2-yl)quinolin-8-yl]benzo[b][1,10]phenanthroline
CID 139445698
2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508990
3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline
CID 138739098
2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline
CID 118861987
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-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277474
2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
CID 58340500
2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508849
2-[4-[4-(2,4,5-triphenylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508837
2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 164823113
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 3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline?
The IUPAC name of 3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline (CID 138739309) is 3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline.
What is the SMILES notation for 3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline?
The canonical SMILES for 3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5c(ccc6sc7ccccc7c65)n4)c4ccccc34)nc12.
What is the InChIKey of 3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline?
The InChIKey is KFJQGSGDLQMHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S/c1-2-8-25-24(7-1)26(14-15-27(25)31-17-13-23-12-11-22-6-5-21-38-36(22)37(23)40-31)30-18-16-28-32(39-30)19-20-34-35(28)29-9-3-4-10-33(29)41-34/h1-21H.
What are the key properties of 3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline?
3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline has a molecular weight of 539.66 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-f]quinoline is sourced from PubChem (CID 138739309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).