3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C52H34 — CID 101101807

IUPAC3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCc1ccc(C)c2c1C1c3ccccc3C2(C#CC23c4ccccc4C(c4ccccc42)c2cccc(C#Cc4ccccc4)c23)c2ccccc21
InChIInChI=1S/C52H34/c1-33-27-28-34(2)49-46(33)48-39-20-8-12-25-44(39)51(49,45-26-13-9-21-40(45)48)31-32-52-42-23-10-6-18-37(42)47(38-19-7-11-24-43(38)52)41-22-14-17-36(50(41)52)30-29-35-15-4-3-5-16-35/h3-28,47-48H,1-2H3
InChIKeyRROVTODCZCNPOX-UHFFFAOYSA-N
MW658.84 g/mol
LogP10.69
Rot. Bonds

About 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 101101807) has the molecular formula C52H34 and a molecular weight of 658.84 g/mol. Its IUPAC name is 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID101101807
Molecular FormulaC52H34
Molecular Weight658.84 g/mol
Exact Mass658.27
IUPAC Name3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCc1ccc(C)c2c1C1c3ccccc3C2(C#CC23c4ccccc4C(c4ccccc42)c2cccc(C#Cc4ccccc4)c23)c2ccccc21
InChIInChI=1S/C52H34/c1-33-27-28-34(2)49-46(33)48-39-20-8-12-25-44(39)51(49,45-26-13-9-21-40(45)48)31-32-52-42-23-10-6-18-37(42)47(38-19-7-11-24-43(38)52)41-22-14-17-36(50(41)52)30-29-35-15-4-3-5-16-35/h3-28,47-48H,1-2H3
InChIKeyRROVTODCZCNPOX-UHFFFAOYSA-N
XLogP10.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 101101807) is 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is Cc1ccc(C)c2c1C1c3ccccc3C2(C#CC23c4ccccc4C(c4ccccc42)c2cccc(C#Cc4ccccc4)c23)c2ccccc21.
What is the InChIKey of 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is RROVTODCZCNPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34/c1-33-27-28-34(2)49-46(33)48-39-20-8-12-25-44(39)51(49,45-26-13-9-21-40(45)48)31-32-52-42-23-10-6-18-37(42)47(38-19-7-11-24-43(38)52)41-22-14-17-36(50(41)52)30-29-35-15-4-3-5-16-35/h3-28,47-48H,1-2H3.
What are the key properties of 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 658.84 g/mol, XLogP of 10.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-[2-[3-(2-phenylethynyl)-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 101101807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).