3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

C52H28 — CID 71519456

IUPAC3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESC(#Cc1c2c(c(C#Cc3ccccc3)c3ccccc13)-c1c-2c(C#Cc2ccccc2)c2ccccc2c1C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C52H28/c1-5-17-37(18-6-1)29-33-45-41-25-13-14-26-42(41)46(34-30-38-19-7-2-8-20-38)50-49(45)51-47(35-31-39-21-9-3-10-22-39)43-27-15-16-28-44(43)48(52(50)51)36-32-40-23-11-4-12-24-40/h1-28H
InChIKeyRBRYYPAEKSBXOH-UHFFFAOYSA-N
MW652.80 g/mol
LogP11.24
Rot. Bonds

About 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene (PubChem CID 71519456) has the molecular formula C52H28 and a molecular weight of 652.80 g/mol. Its IUPAC name is 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
PubChem CID71519456
Molecular FormulaC52H28
Molecular Weight652.80 g/mol
Exact Mass652.22
IUPAC Name3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESC(#Cc1c2c(c(C#Cc3ccccc3)c3ccccc13)-c1c-2c(C#Cc2ccccc2)c2ccccc2c1C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C52H28/c1-5-17-37(18-6-1)29-33-45-41-25-13-14-26-42(41)46(34-30-38-19-7-2-8-20-38)50-49(45)51-47(35-31-39-21-9-3-10-22-39)43-27-15-16-28-44(43)48(52(50)51)36-32-40-23-11-4-12-24-40/h1-28H
InChIKeyRBRYYPAEKSBXOH-UHFFFAOYSA-N
XLogP11.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The IUPAC name of 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene (CID 71519456) is 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene.
What is the SMILES notation for 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The canonical SMILES for 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene is C(#Cc1c2c(c(C#Cc3ccccc3)c3ccccc13)-c1c-2c(C#Cc2ccccc2)c2ccccc2c1C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The InChIKey is RBRYYPAEKSBXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28/c1-5-17-37(18-6-1)29-33-45-41-25-13-14-26-42(41)46(34-30-38-19-7-2-8-20-38)50-49(45)51-47(35-31-39-21-9-3-10-22-39)43-27-15-16-28-44(43)48(52(50)51)36-32-40-23-11-4-12-24-40/h1-28H.
What are the key properties of 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene has a molecular weight of 652.80 g/mol, XLogP of 11.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 71519456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).