1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene

C30H16Cl2 — CID 635032

IUPAC1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene
SMILESClc1cccc2c(C#Cc3ccccc3)c3cccc(Cl)c3c(C#Cc3ccccc3)c12
InChIInChI=1S/C30H16Cl2/c31-27-15-7-13-24-23(19-17-21-9-3-1-4-10-21)25-14-8-16-28(32)30(25)26(29(24)27)20-18-22-11-5-2-6-12-22/h1-16H
InChIKeyYONGNHJIWAYNLC-UHFFFAOYSA-N
MW447.36 g/mol
LogP8.10
Rot. Bonds

About 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene

1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene (PubChem CID 635032) has the molecular formula C30H16Cl2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene.

Molecular Properties

Compound Name1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene
PubChem CID635032
Molecular FormulaC30H16Cl2
Molecular Weight447.36 g/mol
Exact Mass446.06
IUPAC Name1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene
SMILESClc1cccc2c(C#Cc3ccccc3)c3cccc(Cl)c3c(C#Cc3ccccc3)c12
InChIInChI=1S/C30H16Cl2/c31-27-15-7-13-24-23(19-17-21-9-3-1-4-10-21)25-14-8-16-28(32)30(25)26(29(24)27)20-18-22-11-5-2-6-12-22/h1-16H
InChIKeyYONGNHJIWAYNLC-UHFFFAOYSA-N
XLogP8.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene?
The IUPAC name of 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene (CID 635032) is 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene.
What is the SMILES notation for 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene?
The canonical SMILES for 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene is Clc1cccc2c(C#Cc3ccccc3)c3cccc(Cl)c3c(C#Cc3ccccc3)c12.
What is the InChIKey of 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene?
The InChIKey is YONGNHJIWAYNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Cl2/c31-27-15-7-13-24-23(19-17-21-9-3-1-4-10-21)25-14-8-16-28(32)30(25)26(29(24)27)20-18-22-11-5-2-6-12-22/h1-16H.
What are the key properties of 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene?
1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene has a molecular weight of 447.36 g/mol, XLogP of 8.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene is sourced from PubChem (CID 635032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).