3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline

C50H50N4O2 — CID 11843251

IUPAC3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline
SMILESCCCCCCCCOc1cc(C#Cc2cnc3c(ccc4cccnc43)c2)c(OCCCCCCCC)cc1C#Cc1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C50H50N4O2/c1-3-5-7-9-11-13-29-55-45-33-42(22-20-38-32-44-26-24-40-18-16-28-52-48(40)50(44)54-36-38)46(56-30-14-12-10-8-6-4-2)34-41(45)21-19-37-31-43-25-23-39-17-15-27-51-47(39)49(43)53-35-37/h15-18,23-28,31-36H,3-14,29-30H2,1-2H3
InChIKeyRGJIDBHJQYOPCC-UHFFFAOYSA-N
MW738.98 g/mol
LogP12.16
Rot. Bonds16

About 3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline

3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline (PubChem CID 11843251) has the molecular formula C50H50N4O2 and a molecular weight of 738.98 g/mol. Its IUPAC name is 3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline
PubChem CID11843251
Molecular FormulaC50H50N4O2
Molecular Weight738.98 g/mol
Exact Mass738.39
IUPAC Name3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline
SMILESCCCCCCCCOc1cc(C#Cc2cnc3c(ccc4cccnc43)c2)c(OCCCCCCCC)cc1C#Cc1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C50H50N4O2/c1-3-5-7-9-11-13-29-55-45-33-42(22-20-38-32-44-26-24-40-18-16-28-52-48(40)50(44)54-36-38)46(56-30-14-12-10-8-6-4-2)34-41(45)21-19-37-31-43-25-23-39-17-15-27-51-47(39)49(43)53-35-37/h15-18,23-28,31-36H,3-14,29-30H2,1-2H3
InChIKeyRGJIDBHJQYOPCC-UHFFFAOYSA-N
XLogP12.16
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.98
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
5-[2-[2,5-dibutoxy-4-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine
CID 101210902
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)
CID 177439785
2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile
CID 132839501
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium
CID 71367326
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
CID 45140994
2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene
CID 102449941
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline?
The IUPAC name of 3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline (CID 11843251) is 3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline?
The canonical SMILES for 3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline is CCCCCCCCOc1cc(C#Cc2cnc3c(ccc4cccnc43)c2)c(OCCCCCCCC)cc1C#Cc1cnc2c(ccc3cccnc32)c1.
What is the InChIKey of 3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline?
The InChIKey is RGJIDBHJQYOPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N4O2/c1-3-5-7-9-11-13-29-55-45-33-42(22-20-38-32-44-26-24-40-18-16-28-52-48(40)50(44)54-36-38)46(56-30-14-12-10-8-6-4-2)34-41(45)21-19-37-31-43-25-23-39-17-15-27-51-47(39)49(43)53-35-37/h15-18,23-28,31-36H,3-14,29-30H2,1-2H3.
What are the key properties of 3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline?
3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline has a molecular weight of 738.98 g/mol, XLogP of 12.16, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline is sourced from PubChem (CID 11843251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).