2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene

C54H34O2 — CID 139963203

IUPAC2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene
SMILESCOc1ccc2c(C#Cc3ccccc3)ccc(C#Cc3ccccc3)c2c1-c1c(OC)ccc2c(C#Cc3ccccc3)ccc(C#Cc3ccccc3)c12
InChIInChI=1S/C54H34O2/c1-55-49-37-35-47-43(27-23-39-15-7-3-8-16-39)31-33-45(29-25-41-19-11-5-12-20-41)51(47)53(49)54-50(56-2)38-36-48-44(28-24-40-17-9-4-10-18-40)32-34-46(52(48)54)30-26-42-21-13-6-14-22-42/h3-22,31-38H,1-2H3
InChIKeyFJGNPFRNMCERQZ-UHFFFAOYSA-N
MW714.86 g/mol
LogP11.28
Rot. Bonds3

About 2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene

2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene (PubChem CID 139963203) has the molecular formula C54H34O2 and a molecular weight of 714.86 g/mol. Its IUPAC name is 2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene.

Molecular Properties

Compound Name2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene
PubChem CID139963203
Molecular FormulaC54H34O2
Molecular Weight714.86 g/mol
Exact Mass714.26
IUPAC Name2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene
SMILESCOc1ccc2c(C#Cc3ccccc3)ccc(C#Cc3ccccc3)c2c1-c1c(OC)ccc2c(C#Cc3ccccc3)ccc(C#Cc3ccccc3)c12
InChIInChI=1S/C54H34O2/c1-55-49-37-35-47-43(27-23-39-15-7-3-8-16-39)31-33-45(29-25-41-19-11-5-12-20-41)51(47)53(49)54-50(56-2)38-36-48-44(28-24-40-17-9-4-10-18-40)32-34-46(52(48)54)30-26-42-21-13-6-14-22-42/h3-22,31-38H,1-2H3
InChIKeyFJGNPFRNMCERQZ-UHFFFAOYSA-N
XLogP11.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
CID 101461582
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
4-chloro-1-methoxy-2-(2-phenylethynyl)benzene
CID 72711446
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717
1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421348
1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene
CID 11132771
2-methoxy-1,4-bis(2-phenylethynyl)naphthalene
CID 59188694
1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
CID 70271277
3-(4-methoxynaphthalen-1-yl)prop-2-yn-1-amine
CID 60801670
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene
CID 101207272

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene?
The IUPAC name of 2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene (CID 139963203) is 2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene.
What is the SMILES notation for 2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene?
The canonical SMILES for 2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene is COc1ccc2c(C#Cc3ccccc3)ccc(C#Cc3ccccc3)c2c1-c1c(OC)ccc2c(C#Cc3ccccc3)ccc(C#Cc3ccccc3)c12.
What is the InChIKey of 2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene?
The InChIKey is FJGNPFRNMCERQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34O2/c1-55-49-37-35-47-43(27-23-39-15-7-3-8-16-39)31-33-45(29-25-41-19-11-5-12-20-41)51(47)53(49)54-50(56-2)38-36-48-44(28-24-40-17-9-4-10-18-40)32-34-46(52(48)54)30-26-42-21-13-6-14-22-42/h3-22,31-38H,1-2H3.
What are the key properties of 2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene?
2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene has a molecular weight of 714.86 g/mol, XLogP of 11.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[2-methoxy-5,8-bis(2-phenylethynyl)naphthalen-1-yl]-5,8-bis(2-phenylethynyl)naphthalene is sourced from PubChem (CID 139963203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).