1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene

C35H22 — CID 11985246

IUPAC1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene
SMILESC(#Cc1c2ccccc2c(C#Cc2ccccc2)c2c(C3C=CC=C3)cccc12)c1ccccc1
InChIInChI=1S/C35H22/c1-3-12-26(13-4-1)22-24-32-30-18-9-10-19-31(30)34(25-23-27-14-5-2-6-15-27)35-29(20-11-21-33(32)35)28-16-7-8-17-28/h1-21,28H
InChIKeyJPXHMVZTRFCCKM-UHFFFAOYSA-N
MW442.56 g/mol
LogP8.00
Rot. Bonds1

About 1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene

1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene (PubChem CID 11985246) has the molecular formula C35H22 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene
PubChem CID11985246
Molecular FormulaC35H22
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC Name1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene
SMILESC(#Cc1c2ccccc2c(C#Cc2ccccc2)c2c(C3C=CC=C3)cccc12)c1ccccc1
InChIInChI=1S/C35H22/c1-3-12-26(13-4-1)22-24-32-30-18-9-10-19-31(30)34(25-23-27-14-5-2-6-15-27)35-29(20-11-21-33(32)35)28-16-7-8-17-28/h1-21,28H
InChIKeyJPXHMVZTRFCCKM-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 58.00
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-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene?
The IUPAC name of 1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene (CID 11985246) is 1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene is C(#Cc1c2ccccc2c(C#Cc2ccccc2)c2c(C3C=CC=C3)cccc12)c1ccccc1.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene?
The InChIKey is JPXHMVZTRFCCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22/c1-3-12-26(13-4-1)22-24-32-30-18-9-10-19-31(30)34(25-23-27-14-5-2-6-15-27)35-29(20-11-21-33(32)35)28-16-7-8-17-28/h1-21,28H.
What are the key properties of 1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene?
1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene has a molecular weight of 442.56 g/mol, XLogP of 8.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-yl-9,10-bis(2-phenylethynyl)anthracene is sourced from PubChem (CID 11985246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).