2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene

C32H28O6 — CID 171920382

IUPAC2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
SMILESCOc1cc(C#Cc2ccc3ccc(C#Cc4cc(OC)c(OC)c(OC)c4)cc3c2)cc(OC)c1OC
InChIInChI=1S/C32H28O6/c1-33-27-17-23(18-28(34-2)31(27)37-5)9-7-21-11-13-25-14-12-22(16-26(25)15-21)8-10-24-19-29(35-3)32(38-6)30(20-24)36-4/h11-20H,1-6H3
InChIKeySHOQJAXZEHFCRR-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.69
Rot. Bonds6

About 2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene

2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene (PubChem CID 171920382) has the molecular formula C32H28O6 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
PubChem CID171920382
Molecular FormulaC32H28O6
Molecular Weight508.57 g/mol
Exact Mass508.19
IUPAC Name2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
SMILESCOc1cc(C#Cc2ccc3ccc(C#Cc4cc(OC)c(OC)c(OC)c4)cc3c2)cc(OC)c1OC
InChIInChI=1S/C32H28O6/c1-33-27-17-23(18-28(34-2)31(27)37-5)9-7-21-11-13-25-14-12-22(16-26(25)15-21)8-10-24-19-29(35-3)32(38-6)30(20-24)36-4/h11-20H,1-6H3
InChIKeySHOQJAXZEHFCRR-UHFFFAOYSA-N
XLogP5.69
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-[2-[4-(1,1-difluoroethyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 174877647
1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 171369103
2-[2-(3,5-dimethoxyphenyl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920243
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920244
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
2-methyl-7-[2-(7-methylnaphthalen-2-yl)ethynyl]naphthalene
CID 71486445
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
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

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene?
The IUPAC name of 2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene (CID 171920382) is 2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene?
The canonical SMILES for 2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene is COc1cc(C#Cc2ccc3ccc(C#Cc4cc(OC)c(OC)c(OC)c4)cc3c2)cc(OC)c1OC.
What is the InChIKey of 2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene?
The InChIKey is SHOQJAXZEHFCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O6/c1-33-27-17-23(18-28(34-2)31(27)37-5)9-7-21-11-13-25-14-12-22(16-26(25)15-21)8-10-24-19-29(35-3)32(38-6)30(20-24)36-4/h11-20H,1-6H3.
What are the key properties of 2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene?
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene has a molecular weight of 508.57 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene is sourced from PubChem (CID 171920382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).