1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane

C46H50 — CID 91277770

IUPAC1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane
SMILESC=Cc1cc(C=C)cc(C23CC4CC(CC(c5ccc(C67CC8CC(C6)CC(c6cc(C=C)cc(C=C)c6)(C8)C7)cc5)(C4)C2)C3)c1
InChIInChI=1S/C46H50/c1-5-31-13-32(6-2)18-41(17-31)45-25-35-15-36(26-45)22-43(21-35,29-45)39-9-11-40(12-10-39)44-23-37-16-38(24-44)28-46(27-37,30-44)42-19-33(7-3)14-34(8-4)20-42/h5-14,17-20,35-38H,1-4,15-16,21-30H2
InChIKeyPPECGZZCFGBMHJ-UHFFFAOYSA-N
MW602.91 g/mol
LogP11.84
Rot. Bonds8

About 1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane

1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane (PubChem CID 91277770) has the molecular formula C46H50 and a molecular weight of 602.91 g/mol. Its IUPAC name is 1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane.

Molecular Properties

Compound Name1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane
PubChem CID91277770
Molecular FormulaC46H50
Molecular Weight602.91 g/mol
Exact Mass602.39
IUPAC Name1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane
SMILESC=Cc1cc(C=C)cc(C23CC4CC(CC(c5ccc(C67CC8CC(C6)CC(c6cc(C=C)cc(C=C)c6)(C8)C7)cc5)(C4)C2)C3)c1
InChIInChI=1S/C46H50/c1-5-31-13-32(6-2)18-41(17-31)45-25-35-15-36(26-45)22-43(21-35,29-45)39-9-11-40(12-10-39)44-23-37-16-38(24-44)28-46(27-37,30-44)42-19-33(7-3)14-34(8-4)20-42/h5-14,17-20,35-38H,1-4,15-16,21-30H2
InChIKeyPPECGZZCFGBMHJ-UHFFFAOYSA-N
XLogP11.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.91
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-[3-(4-ethenylphenyl)-1-adamantyl]-9-phenylcarbazole
CID 121422322
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638
N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline
CID 121422358
9-[4-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]phenyl]carbazole;3-[3-(4-ethenylphenyl)-1-adamantyl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9-phenyl-6-(9-phenylcarbazol-2-yl)carbazole
CID 162083574
3-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexylfluorene
CID 140726591
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
1-[4-[3-[4-(1-azoniatricyclo[3.3.1.13,7]decan-1-yl)phenyl]-1-adamantyl]phenyl]-1-azoniatricyclo[3.3.1.13,7]decane
CID 155773628
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
1-[2,3,5-tris(ethenyl)phenyl]-3-[3-[2,3,5-tris(ethenyl)phenyl]-1-adamantyl]adamantane
CID 90925150
2-(4-ethenylphenyl)adamantan-2-ol
CID 118052026
4-N-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]-4-N-(4-methylphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine;4-N-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 160704392
1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 90725731

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane?
The IUPAC name of 1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane (CID 91277770) is 1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane.
What is the SMILES notation for 1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane?
The canonical SMILES for 1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane is C=Cc1cc(C=C)cc(C23CC4CC(CC(c5ccc(C67CC8CC(C6)CC(c6cc(C=C)cc(C=C)c6)(C8)C7)cc5)(C4)C2)C3)c1.
What is the InChIKey of 1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane?
The InChIKey is PPECGZZCFGBMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50/c1-5-31-13-32(6-2)18-41(17-31)45-25-35-15-36(26-45)22-43(21-35,29-45)39-9-11-40(12-10-39)44-23-37-16-38(24-44)28-46(27-37,30-44)42-19-33(7-3)14-34(8-4)20-42/h5-14,17-20,35-38H,1-4,15-16,21-30H2.
What are the key properties of 1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane?
1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane has a molecular weight of 602.91 g/mol, XLogP of 11.84, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane is sourced from PubChem (CID 91277770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).