2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline

C32H22N2O5 — CID 171920244

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
SMILESCOc1cc(C#Cc2ccc3ccc4ccc(C#Cc5ccc6c(c5)OCO6)nc4c3n2)cc(OC)c1OC
InChIInChI=1S/C32H22N2O5/c1-35-28-17-21(18-29(36-2)32(28)37-3)5-12-25-14-10-23-8-7-22-9-13-24(33-30(22)31(23)34-25)11-4-20-6-15-26-27(16-20)39-19-38-26/h6-10,13-18H,19H2,1-3H3
InChIKeyYHBQJZFMYPRDIX-UHFFFAOYSA-N
MW514.54 g/mol
LogP5.34
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline

2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline (PubChem CID 171920244) has the molecular formula C32H22N2O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
PubChem CID171920244
Molecular FormulaC32H22N2O5
Molecular Weight514.54 g/mol
Exact Mass514.15
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
SMILESCOc1cc(C#Cc2ccc3ccc4ccc(C#Cc5ccc6c(c5)OCO6)nc4c3n2)cc(OC)c1OC
InChIInChI=1S/C32H22N2O5/c1-35-28-17-21(18-29(36-2)32(28)37-3)5-12-25-14-10-23-8-7-22-9-13-24(33-30(22)31(23)34-25)11-4-20-6-15-26-27(16-20)39-19-38-26/h6-10,13-18H,19H2,1-3H3
InChIKeyYHBQJZFMYPRDIX-UHFFFAOYSA-N
XLogP5.34
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920339
3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine
CID 16736025
5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
5-[(3E)-4-(3,4,5-trimethoxyphenyl)buta-1,3-dien-2-yl]-1,3-benzodioxole
CID 145159918
5-[2-[8-(methoxymethylidene)-7H-naphthalen-2-yl]ethynyl]-1,3-benzodioxole
CID 67741163

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline (CID 171920244) is 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline is COc1cc(C#Cc2ccc3ccc4ccc(C#Cc5ccc6c(c5)OCO6)nc4c3n2)cc(OC)c1OC.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline?
The InChIKey is YHBQJZFMYPRDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O5/c1-35-28-17-21(18-29(36-2)32(28)37-3)5-12-25-14-10-23-8-7-22-9-13-24(33-30(22)31(23)34-25)11-4-20-6-15-26-27(16-20)39-19-38-26/h6-10,13-18H,19H2,1-3H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline?
2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline has a molecular weight of 514.54 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline is sourced from PubChem (CID 171920244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).