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

C60H58 — CID 173113756

IUPAC1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane
SMILESC(=C/C12CC3(c4ccccc4)CC(c4ccccc4)(C1)CC(C14CC5(/C=C/c6ccccc6)CC(c6ccccc6)(CC(c6ccccc6)(C5)C1)C4)(C2)C3)\c1ccccc1
InChIInChI=1S/C60H58/c1-7-19-47(20-8-1)31-33-53-35-55(49-23-11-3-12-24-49)41-56(36-53,50-25-13-4-14-26-50)44-59(39-53,43-55)60-40-54(34-32-48-21-9-2-10-22-48)37-57(45-60,51-27-15-5-16-28-51)42-58(38-54,46-60)52-29-17-6-18-30-52/h1-34H,35-46H2/b33-31+,34-32+
InChIKeyJXEQFFNHFOJXJY-FMWAKIAMSA-N
MW779.12 g/mol
LogP14.87
Rot. Bonds9

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

1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane (PubChem CID 173113756) has the molecular formula C60H58 and a molecular weight of 779.12 g/mol. Its IUPAC name is 1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane.

Molecular Properties

Compound Name1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane
PubChem CID173113756
Molecular FormulaC60H58
Molecular Weight779.12 g/mol
Exact Mass778.45
IUPAC Name1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane
SMILESC(=C/C12CC3(c4ccccc4)CC(c4ccccc4)(C1)CC(C14CC5(/C=C/c6ccccc6)CC(c6ccccc6)(CC(c6ccccc6)(C5)C1)C4)(C2)C3)\c1ccccc1
InChIInChI=1S/C60H58/c1-7-19-47(20-8-1)31-33-53-35-55(49-23-11-3-12-24-49)41-56(36-53,50-25-13-4-14-26-50)44-59(39-53,43-55)60-40-54(34-32-48-21-9-2-10-22-48)37-57(45-60,51-27-15-5-16-28-51)42-58(38-54,46-60)52-29-17-6-18-30-52/h1-34H,35-46H2/b33-31+,34-32+
InChIKeyJXEQFFNHFOJXJY-FMWAKIAMSA-N
XLogP14.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.12
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane?
The IUPAC name of 1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane (CID 173113756) is 1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane.
What is the SMILES notation for 1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane?
The canonical SMILES for 1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane is C(=C/C12CC3(c4ccccc4)CC(c4ccccc4)(C1)CC(C14CC5(/C=C/c6ccccc6)CC(c6ccccc6)(CC(c6ccccc6)(C5)C1)C4)(C2)C3)\c1ccccc1.
What is the InChIKey of 1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane?
The InChIKey is JXEQFFNHFOJXJY-FMWAKIAMSA-N. The full InChI is InChI=1S/C60H58/c1-7-19-47(20-8-1)31-33-53-35-55(49-23-11-3-12-24-49)41-56(36-53,50-25-13-4-14-26-50)44-59(39-53,43-55)60-40-54(34-32-48-21-9-2-10-22-48)37-57(45-60,51-27-15-5-16-28-51)42-58(38-54,46-60)52-29-17-6-18-30-52/h1-34H,35-46H2/b33-31+,34-32+.
What are the key properties of 1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane?
1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane has a molecular weight of 779.12 g/mol, XLogP of 14.87, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane is sourced from PubChem (CID 173113756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).