1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane

C44H50 — CID 90925150

IUPAC1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane
SMILESC=Cc1cc(C=C)c(C=C)c(C23CC4CC(C2)CC(C25CC6CC(CC(c7cc(C=C)cc(C=C)c7C=C)(C6)C2)C5)(C4)C3)c1
InChIInChI=1S/C44H50/c1-7-29-15-35(9-3)37(11-5)39(17-29)41-19-31-13-32(20-41)24-43(23-31,27-41)44-25-33-14-34(26-44)22-42(21-33,28-44)40-18-30(8-2)16-36(10-4)38(40)12-6/h7-12,15-18,31-34H,1-6,13-14,19-28H2
InChIKeyJFDMDUPMVNIRRN-UHFFFAOYSA-N
MW578.88 g/mol
LogP11.92
Rot. Bonds9

About 1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane

1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane (PubChem CID 90925150) has the molecular formula C44H50 and a molecular weight of 578.88 g/mol. Its IUPAC name is 1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane.

Molecular Properties

Compound Name1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane
PubChem CID90925150
Molecular FormulaC44H50
Molecular Weight578.88 g/mol
Exact Mass578.39
IUPAC Name1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane
SMILESC=Cc1cc(C=C)c(C=C)c(C23CC4CC(C2)CC(C25CC6CC(CC(c7cc(C=C)cc(C=C)c7C=C)(C6)C2)C5)(C4)C3)c1
InChIInChI=1S/C44H50/c1-7-29-15-35(9-3)37(11-5)39(17-29)41-19-31-13-32(20-41)24-43(23-31,27-41)44-25-33-14-34(26-44)22-42(21-33,28-44)40-18-30(8-2)16-36(10-4)38(40)12-6/h7-12,15-18,31-34H,1-6,13-14,19-28H2
InChIKeyJFDMDUPMVNIRRN-UHFFFAOYSA-N
XLogP11.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 91277770
1-(2-ethenylphenyl)adamantane
CID 57212012
N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 121422366
bis(3-methylcyclopentyl)-[2,3,5-tris(ethenyl)phenyl]phosphane
CID 21490565
1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane
CID 90739523
3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene
CID 140726591
2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine
CID 141391645
(5S,7S)-3-[(5S,7S)-3-amino-1-adamantyl]adamantan-1-amine
CID 56845538
N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline
CID 121422358
2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran
CID 158668062
3-[3-(3-ethenylphenyl)-1-adamantyl]-N,N-diphenyl-9,9'-spirobi[fluorene]-2'-amine
CID 166049033
[2-(1-adamantyl)-4-(4-ethenylphenyl)phenoxy]-tert-butyl-dimethylsilane
CID 11775139

Frequently Asked Questions

What is the IUPAC name of 1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane?
The IUPAC name of 1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane (CID 90925150) is 1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane.
What is the SMILES notation for 1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane?
The canonical SMILES for 1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane is C=Cc1cc(C=C)c(C=C)c(C23CC4CC(C2)CC(C25CC6CC(CC(c7cc(C=C)cc(C=C)c7C=C)(C6)C2)C5)(C4)C3)c1.
What is the InChIKey of 1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane?
The InChIKey is JFDMDUPMVNIRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50/c1-7-29-15-35(9-3)37(11-5)39(17-29)41-19-31-13-32(20-41)24-43(23-31,27-41)44-25-33-14-34(26-44)22-42(21-33,28-44)40-18-30(8-2)16-36(10-4)38(40)12-6/h7-12,15-18,31-34H,1-6,13-14,19-28H2.
What are the key properties of 1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane?
1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane has a molecular weight of 578.88 g/mol, XLogP of 11.92, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane is sourced from PubChem (CID 90925150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).