3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline

C44H26N4S — CID 171459979

IUPAC3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
SMILESc1ccc2ncc(-c3cc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)nc4)cc(-c4cccc5c4sc4ccccc45)c3)cc2c1
InChIInChI=1S/C44H26N4S/c1-3-12-39-28(7-1)19-34(25-47-39)32-21-31(22-33(23-32)36-10-5-11-38-37-9-2-4-13-41(37)49-44(36)38)30-16-17-40(46-24-30)35-20-29-15-14-27-8-6-18-45-42(27)43(29)48-26-35/h1-26H
InChIKeyDTRMFLNULNKEOD-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.76
Rot. Bonds4

About 3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline

3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline (PubChem CID 171459979) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
PubChem CID171459979
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
SMILESc1ccc2ncc(-c3cc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)nc4)cc(-c4cccc5c4sc4ccccc45)c3)cc2c1
InChIInChI=1S/C44H26N4S/c1-3-12-39-28(7-1)19-34(25-47-39)32-21-31(22-33(23-32)36-10-5-11-38-37-9-2-4-13-41(37)49-44(36)38)30-16-17-40(46-24-30)35-20-29-15-14-27-8-6-18-45-42(27)43(29)48-26-35/h1-26H
InChIKeyDTRMFLNULNKEOD-UHFFFAOYSA-N
XLogP11.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[6-[3-(4-phenylphenyl)-5-quinolin-8-ylphenyl]-3-pyridinyl]-1,10-phenanthroline
CID 171459977
3-(6-dibenzothiophen-4-yl-3-pyridinyl)-7-(4-fluorophenyl)quinoline
CID 169293933
3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459799
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 171583138
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 171582614
14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231315
4,20-di(dibenzothiophen-4-yl)-10,26-diazaheptacyclo[22.8.0.02,7.08,17.09,14.018,23.025,30]dotriaconta-1(24),2(7),3,5,8(17),9(14),10,12,15,18(23),19,21,25(30),26,28,31-hexadecaene
CID 137294981
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 154954930
3-(4-dibenzothiophen-4-ylphenyl)-7-[4-(4-fluorophenyl)phenyl]quinoline
CID 169293985
3-[6-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-3-pyridinyl]-1,10-phenanthroline
CID 167411895
CID 129023545
CID 129023545

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline?
The IUPAC name of 3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline (CID 171459979) is 3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline?
The canonical SMILES for 3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline is c1ccc2ncc(-c3cc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)nc4)cc(-c4cccc5c4sc4ccccc45)c3)cc2c1.
What is the InChIKey of 3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline?
The InChIKey is DTRMFLNULNKEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-3-12-39-28(7-1)19-34(25-47-39)32-21-31(22-33(23-32)36-10-5-11-38-37-9-2-4-13-41(37)49-44(36)38)30-16-17-40(46-24-30)35-20-29-15-14-27-8-6-18-45-42(27)43(29)48-26-35/h1-26H.
What are the key properties of 3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline?
3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline has a molecular weight of 642.79 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-dibenzothiophen-4-yl-5-quinolin-3-ylphenyl)-2-pyridinyl]-1,10-phenanthroline is sourced from PubChem (CID 171459979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).