2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline

C44H24N2S — CID 129174125

IUPAC2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline
SMILESC(#Cc1ccc2ccc3cccnc3c2n1)c1ccc2c(c1)sc1cc(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc12
InChIInChI=1S/C44H24N2S/c1-2-9-35-33(7-1)34-8-3-4-10-36(34)40-25-30(16-21-37(35)40)31-17-22-39-38-20-12-27(24-41(38)47-42(39)26-31)11-18-32-19-15-29-14-13-28-6-5-23-45-43(28)44(29)46-32/h1-10,12-17,19-26H
InChIKeyPOBFHKKOGKQWKA-UHFFFAOYSA-N
MW612.76 g/mol
LogP11.68
Rot. Bonds1

About 2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline

2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline (PubChem CID 129174125) has the molecular formula C44H24N2S and a molecular weight of 612.76 g/mol. Its IUPAC name is 2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline
PubChem CID129174125
Molecular FormulaC44H24N2S
Molecular Weight612.76 g/mol
Exact Mass612.17
IUPAC Name2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline
SMILESC(#Cc1ccc2ccc3cccnc3c2n1)c1ccc2c(c1)sc1cc(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc12
InChIInChI=1S/C44H24N2S/c1-2-9-35-33(7-1)34-8-3-4-10-36(34)40-25-30(16-21-37(35)40)31-17-22-39-38-20-12-27(24-41(38)47-42(39)26-31)11-18-32-19-15-29-14-13-28-6-5-23-45-43(28)44(29)46-32/h1-10,12-17,19-26H
InChIKeyPOBFHKKOGKQWKA-UHFFFAOYSA-N
XLogP11.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
CID 129172574
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 146367503
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780738
7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745295
2-[(E)-2-(4-triphenylen-2-ylphenyl)ethenyl]-1,10-phenanthroline
CID 129174143
2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 164823113
7-triphenylen-2-ylbenzo[b][1,10]phenanthroline
CID 139446092
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline?
The IUPAC name of 2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline (CID 129174125) is 2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline?
The canonical SMILES for 2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline is C(#Cc1ccc2ccc3cccnc3c2n1)c1ccc2c(c1)sc1cc(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc12.
What is the InChIKey of 2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline?
The InChIKey is POBFHKKOGKQWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2S/c1-2-9-35-33(7-1)34-8-3-4-10-36(34)40-25-30(16-21-37(35)40)31-17-22-39-38-20-12-27(24-41(38)47-42(39)26-31)11-18-32-19-15-29-14-13-28-6-5-23-45-43(28)44(29)46-32/h1-10,12-17,19-26H.
What are the key properties of 2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline?
2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline has a molecular weight of 612.76 g/mol, XLogP of 11.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-triphenylen-2-yldibenzothiophen-3-yl)ethynyl]-1,10-phenanthroline is sourced from PubChem (CID 129174125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).