1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane

C52H54 — CID 90723317

IUPAC1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane
SMILESC(=CC12CC3CC(C1)CC(C14CC5(C=Cc6ccccc6)CC(C=Cc6ccccc6)(CC(C=Cc6ccccc6)(C5)C1)C4)(C3)C2)c1ccccc1
InChIInChI=1S/C52H54/c1-5-13-41(14-6-1)21-25-47-30-45-29-46(31-47)33-51(32-45,37-47)52-38-48(26-22-42-15-7-2-8-16-42)34-49(39-52,27-23-43-17-9-3-10-18-43)36-50(35-48,40-52)28-24-44-19-11-4-12-20-44/h1-28,45-46H,29-40H2
InChIKeyONHRZCKRACYEEY-UHFFFAOYSA-N
MW679.00 g/mol
LogP13.75
Rot. Bonds9

About 1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane

1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane (PubChem CID 90723317) has the molecular formula C52H54 and a molecular weight of 679.00 g/mol. Its IUPAC name is 1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane.

Molecular Properties

Compound Name1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane
PubChem CID90723317
Molecular FormulaC52H54
Molecular Weight679.00 g/mol
Exact Mass678.42
IUPAC Name1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane
SMILESC(=CC12CC3CC(C1)CC(C14CC5(C=Cc6ccccc6)CC(C=Cc6ccccc6)(CC(C=Cc6ccccc6)(C5)C1)C4)(C3)C2)c1ccccc1
InChIInChI=1S/C52H54/c1-5-13-41(14-6-1)21-25-47-30-45-29-46(31-47)33-51(32-45,37-47)52-38-48(26-22-42-15-7-2-8-16-42)34-49(39-52,27-23-43-17-9-3-10-18-43)36-50(35-48,40-52)28-24-44-19-11-4-12-20-44/h1-28,45-46H,29-40H2
InChIKeyONHRZCKRACYEEY-UHFFFAOYSA-N
XLogP13.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.00
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane?
The IUPAC name of 1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane (CID 90723317) is 1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane.
What is the SMILES notation for 1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane?
The canonical SMILES for 1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane is C(=CC12CC3CC(C1)CC(C14CC5(C=Cc6ccccc6)CC(C=Cc6ccccc6)(CC(C=Cc6ccccc6)(C5)C1)C4)(C3)C2)c1ccccc1.
What is the InChIKey of 1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane?
The InChIKey is ONHRZCKRACYEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54/c1-5-13-41(14-6-1)21-25-47-30-45-29-46(31-47)33-51(32-45,37-47)52-38-48(26-22-42-15-7-2-8-16-42)34-49(39-52,27-23-43-17-9-3-10-18-43)36-50(35-48,40-52)28-24-44-19-11-4-12-20-44/h1-28,45-46H,29-40H2.
What are the key properties of 1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane?
1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane has a molecular weight of 679.00 g/mol, XLogP of 13.75, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane is sourced from PubChem (CID 90723317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).