9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene

C40H26O2 — CID 131997735

IUPAC9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene
SMILESCOc1ccc2c(C#Cc3c4ccccc4c(C#Cc4cccc5cc(OC)ccc45)c4ccccc34)cccc2c1
InChIInChI=1S/C40H26O2/c1-41-31-19-23-33-27(9-7-11-29(33)25-31)17-21-39-35-13-3-5-15-37(35)40(38-16-6-4-14-36(38)39)22-18-28-10-8-12-30-26-32(42-2)20-24-34(28)30/h3-16,19-20,23-26H,1-2H3
InChIKeyXNGQPRMQDMNYLB-UHFFFAOYSA-N
MW538.65 g/mol
LogP9.12
Rot. Bonds2

About 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene

9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene (PubChem CID 131997735) has the molecular formula C40H26O2 and a molecular weight of 538.65 g/mol. Its IUPAC name is 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene.

Molecular Properties

Compound Name9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene
PubChem CID131997735
Molecular FormulaC40H26O2
Molecular Weight538.65 g/mol
Exact Mass538.19
IUPAC Name9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene
SMILESCOc1ccc2c(C#Cc3c4ccccc4c(C#Cc4cccc5cc(OC)ccc45)c4ccccc34)cccc2c1
InChIInChI=1S/C40H26O2/c1-41-31-19-23-33-27(9-7-11-29(33)25-31)17-21-39-35-13-3-5-15-37(35)40(38-16-6-4-14-36(38)39)22-18-28-10-8-12-30-26-32(42-2)20-24-34(28)30/h3-16,19-20,23-26H,1-2H3
InChIKeyXNGQPRMQDMNYLB-UHFFFAOYSA-N
XLogP9.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene?
The IUPAC name of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene (CID 131997735) is 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene.
What is the SMILES notation for 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene?
The canonical SMILES for 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene is COc1ccc2c(C#Cc3c4ccccc4c(C#Cc4cccc5cc(OC)ccc45)c4ccccc34)cccc2c1.
What is the InChIKey of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene?
The InChIKey is XNGQPRMQDMNYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O2/c1-41-31-19-23-33-27(9-7-11-29(33)25-31)17-21-39-35-13-3-5-15-37(35)40(38-16-6-4-14-36(38)39)22-18-28-10-8-12-30-26-32(42-2)20-24-34(28)30/h3-16,19-20,23-26H,1-2H3.
What are the key properties of 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene?
9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene has a molecular weight of 538.65 g/mol, XLogP of 9.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene is sourced from PubChem (CID 131997735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).