2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene

C52H26 — CID 102474675

IUPAC2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene
SMILESC(#Cc1c(C#Cc2ccccc2)c2ccc3c(C#Cc4ccccc4)c(C#Cc4ccccc4)c4ccc5ccc1c1c5c4c3c21)c1ccccc1
InChIInChI=1S/C52H26/c1-5-13-35(14-6-1)21-27-40-42(29-23-37-17-9-3-10-18-37)46-33-34-47-43(30-24-38-19-11-4-12-20-38)41(28-22-36-15-7-2-8-16-36)45-32-26-39-25-31-44(40)49-48(39)50(45)52(47)51(46)49/h1-20,25-26,31-34H
InChIKeyAQYPCBHVYJUNNN-UHFFFAOYSA-N
MW650.78 g/mol
LogP11.37
Rot. Bonds

About 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene

2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene (PubChem CID 102474675) has the molecular formula C52H26 and a molecular weight of 650.78 g/mol. Its IUPAC name is 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene
PubChem CID102474675
Molecular FormulaC52H26
Molecular Weight650.78 g/mol
Exact Mass650.20
IUPAC Name2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene
SMILESC(#Cc1c(C#Cc2ccccc2)c2ccc3c(C#Cc4ccccc4)c(C#Cc4ccccc4)c4ccc5ccc1c1c5c4c3c21)c1ccccc1
InChIInChI=1S/C52H26/c1-5-13-35(14-6-1)21-27-40-42(29-23-37-17-9-3-10-18-37)46-33-34-47-43(30-24-38-19-11-4-12-20-38)41(28-22-36-15-7-2-8-16-36)45-32-26-39-25-31-44(40)49-48(39)50(45)52(47)51(46)49/h1-20,25-26,31-34H
InChIKeyAQYPCBHVYJUNNN-UHFFFAOYSA-N
XLogP11.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene with MolForge

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Related Compounds

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CID 71519456
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Frequently Asked Questions

What is the IUPAC name of 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene (CID 102474675) is 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene is C(#Cc1c(C#Cc2ccccc2)c2ccc3c(C#Cc4ccccc4)c(C#Cc4ccccc4)c4ccc5ccc1c1c5c4c3c21)c1ccccc1.
What is the InChIKey of 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is AQYPCBHVYJUNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26/c1-5-13-35(14-6-1)21-27-40-42(29-23-37-17-9-3-10-18-37)46-33-34-47-43(30-24-38-19-11-4-12-20-38)41(28-22-36-15-7-2-8-16-36)45-32-26-39-25-31-44(40)49-48(39)50(45)52(47)51(46)49/h1-20,25-26,31-34H.
What are the key properties of 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 650.78 g/mol, XLogP of 11.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 102474675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).