1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane

C24H32 — CID 102260769

IUPAC1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane
SMILESC(=C=CC12CC3CC(CC(C3)C1)C2)=CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32/c1(3-23-11-17-5-18(12-23)7-19(6-17)13-23)2-4-24-14-20-8-21(15-24)10-22(9-20)16-24/h3-4,17-22H,5-16H2/b4-3+
InChIKeyISRMMXOXSGYZTQ-ONEGZZNKSA-N
MW320.52 g/mol
LogP6.29
Rot. Bonds2

About 1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane

1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane (PubChem CID 102260769) has the molecular formula C24H32 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane.

Molecular Properties

Compound Name1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane
PubChem CID102260769
Molecular FormulaC24H32
Molecular Weight320.52 g/mol
Exact Mass320.25
IUPAC Name1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane
SMILESC(=C=CC12CC3CC(CC(C3)C1)C2)=CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32/c1(3-23-11-17-5-18(12-23)7-19(6-17)13-23)2-4-24-14-20-8-21(15-24)10-22(9-20)16-24/h3-4,17-22H,5-16H2/b4-3+
InChIKeyISRMMXOXSGYZTQ-ONEGZZNKSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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[(3S,6S)-1-tricyclo[4.3.1.13,8]undecanyl]methanol
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CID 102260909
CID 102260909
4-(1-adamantyl)-2-(1-adamantylmethylidene)-1,3-dithiole
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3-(1-adamantyl)-2-methylprop-2-enoyl fluoride
CID 173012408
1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane
CID 59154322
1-adamantylmethanol;hydrochloride
CID 141053946
1-(3-ethenoxyprop-1-enyl)adamantane
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CID 53425859

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane?
The IUPAC name of 1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane (CID 102260769) is 1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane.
What is the SMILES notation for 1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane?
The canonical SMILES for 1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane is C(=C=CC12CC3CC(CC(C3)C1)C2)=CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane?
The InChIKey is ISRMMXOXSGYZTQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H32/c1(3-23-11-17-5-18(12-23)7-19(6-17)13-23)2-4-24-14-20-8-21(15-24)10-22(9-20)16-24/h3-4,17-22H,5-16H2/b4-3+.
What are the key properties of 1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane?
1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane has a molecular weight of 320.52 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)buta-1,2,3-trienyl]adamantane is sourced from PubChem (CID 102260769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).