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

C33H26N2O5 — CID 171920243

IUPAC2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
SMILESCOc1cc(C#Cc2ccc3ccc4ccc(C#Cc5cc(OC)c(OC)c(OC)c5)nc4c3n2)cc(OC)c1
InChIInChI=1S/C33H26N2O5/c1-36-27-16-21(17-28(20-27)37-2)6-12-25-14-10-23-8-9-24-11-15-26(35-32(24)31(23)34-25)13-7-22-18-29(38-3)33(40-5)30(19-22)39-4/h8-11,14-20H,1-5H3
InChIKeyKYYVHQRYIGIYJM-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.63
Rot. Bonds5

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

2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline (PubChem CID 171920243) has the molecular formula C33H26N2O5 and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
PubChem CID171920243
Molecular FormulaC33H26N2O5
Molecular Weight530.58 g/mol
Exact Mass530.18
IUPAC Name2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
SMILESCOc1cc(C#Cc2ccc3ccc4ccc(C#Cc5cc(OC)c(OC)c(OC)c5)nc4c3n2)cc(OC)c1
InChIInChI=1S/C33H26N2O5/c1-36-27-16-21(17-28(20-27)37-2)6-12-25-14-10-23-8-9-24-11-15-26(35-32(24)31(23)34-25)13-7-22-18-29(38-3)33(40-5)30(19-22)39-4/h8-11,14-20H,1-5H3
InChIKeyKYYVHQRYIGIYJM-UHFFFAOYSA-N
XLogP5.63
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.63
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

2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920244
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
2-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920267
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
[2-[2-(3,4,5-trimethoxyphenyl)ethynyl]-4-pyridinyl]methanol
CID 18674976
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634
1,2,3-trimethoxy-5-[(Z)-4-(4-methoxyphenyl)but-3-en-1-ynyl]benzene
CID 11645512
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
CID 10495165
5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
CID 10590035
1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 171369103
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline (CID 171920243) is 2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline is COc1cc(C#Cc2ccc3ccc4ccc(C#Cc5cc(OC)c(OC)c(OC)c5)nc4c3n2)cc(OC)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline?
The InChIKey is KYYVHQRYIGIYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O5/c1-36-27-16-21(17-28(20-27)37-2)6-12-25-14-10-23-8-9-24-11-15-26(35-32(24)31(23)34-25)13-7-22-18-29(38-3)33(40-5)30(19-22)39-4/h8-11,14-20H,1-5H3.
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline?
2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline has a molecular weight of 530.58 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline is sourced from PubChem (CID 171920243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).