2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline

C35H23N3S — CID 134446191

IUPAC2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline
SMILESC1=NC=C(c2ccc3ccc4ccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)nc4c3n2)CC1
InChIInChI=1S/C35H23N3S/c1-2-6-32-28(5-1)29-20-26(15-18-33(29)39-32)22-7-9-23(10-8-22)30-16-13-24-11-12-25-14-17-31(27-4-3-19-36-21-27)38-35(25)34(24)37-30/h1-2,5-21H,3-4H2
InChIKeyFZFORSBESULJDQ-UHFFFAOYSA-N
MW517.66 g/mol
LogP9.69
Rot. Bonds3

About 2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline

2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline (PubChem CID 134446191) has the molecular formula C35H23N3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline
PubChem CID134446191
Molecular FormulaC35H23N3S
Molecular Weight517.66 g/mol
Exact Mass517.16
IUPAC Name2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline
SMILESC1=NC=C(c2ccc3ccc4ccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)nc4c3n2)CC1
InChIInChI=1S/C35H23N3S/c1-2-6-32-28(5-1)29-20-26(15-18-33(29)39-32)22-7-9-23(10-8-22)30-16-13-24-11-12-25-14-17-31(27-4-3-19-36-21-27)38-35(25)34(24)37-30/h1-2,5-21H,3-4H2
InChIKeyFZFORSBESULJDQ-UHFFFAOYSA-N
XLogP9.69
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 59.69
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-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline
CID 134410357
2-[2,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050133
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-(4-dibenzothiophen-2-ylphenyl)-9-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-1,10-phenanthroline
CID 90050302
2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
CID 90050017
2-(4-iodophenyl)dibenzothiophene
CID 118465203
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
CID 90050115
3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410089

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline?
The IUPAC name of 2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline (CID 134446191) is 2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline is C1=NC=C(c2ccc3ccc4ccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)nc4c3n2)CC1.
What is the InChIKey of 2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline?
The InChIKey is FZFORSBESULJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3S/c1-2-6-32-28(5-1)29-20-26(15-18-33(29)39-32)22-7-9-23(10-8-22)30-16-13-24-11-12-25-14-17-31(27-4-3-19-36-21-27)38-35(25)34(24)37-30/h1-2,5-21H,3-4H2.
What are the key properties of 2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline?
2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline has a molecular weight of 517.66 g/mol, XLogP of 9.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-2-ylphenyl)-9-(3,4-dihydropyridin-5-yl)-1,10-phenanthroline is sourced from PubChem (CID 134446191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).