3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene]

C28H26 — CID 142961385

IUPAC3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene]
SMILESC=CCC=CC1=C(C)c2ccccc2C12C(/C=C\C=C/C)=Cc1ccccc12
InChIInChI=1S/C28H26/c1-4-6-8-15-23-20-22-14-10-12-18-26(22)28(23)25(17-9-7-5-2)21(3)24-16-11-13-19-27(24)28/h4-6,8-20H,2,7H2,1,3H3/b6-4-,15-8-,17-9?
InChIKeyCTDXZCHMSAIGGW-BJVSPKLGSA-N
MW362.52 g/mol
LogP7.42
Rot. Bonds5

About 3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene]

3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene] (PubChem CID 142961385) has the molecular formula C28H26 and a molecular weight of 362.52 g/mol. Its IUPAC name is 3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene].

Molecular Properties

Compound Name3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene]
PubChem CID142961385
Molecular FormulaC28H26
Molecular Weight362.52 g/mol
Exact Mass362.20
IUPAC Name3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene]
SMILESC=CCC=CC1=C(C)c2ccccc2C12C(/C=C\C=C/C)=Cc1ccccc12
InChIInChI=1S/C28H26/c1-4-6-8-15-23-20-22-14-10-12-18-26(22)28(23)25(17-9-7-5-2)21(3)24-16-11-13-19-27(24)28/h4-6,8-20H,2,7H2,1,3H3/b6-4-,15-8-,17-9?
InChIKeyCTDXZCHMSAIGGW-BJVSPKLGSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
3-[3-[3-(3'-methyl-2'-prop-1-enylspiro[fluorene-9,1'-indene]-3-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 123374086
CID 145229374
CID 145229374
2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine
CID 89146424
2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 142597844
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene
CID 145096318
2-ethenyl-3-methyl-1,1-diphenylindene
CID 142104314
3'-methyl-2'-(2-methylbut-1-enyl)spiro[fluorene-9,1'-indene]
CID 123767727
1,2'-bis[(1Z)-buta-1,3-dienyl]-2,3'-bis(ethenyl)-3-methyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,1'-indene]
CID 174069889
2,6-dimethylcyclohexa-1,3-diene;2,7-dimethyl-4,4-diphenyl-2H-cyclopenta[a]indene;ethane;2-methyl-1-(2-methylphenyl)-4-[3-(2-methylphenyl)phenyl]benzene;3-methyl-2-[(1Z)-penta-1,4-dienyl]-1,1-diphenylindene
CID 144639850
(3Z,5Z)-hepta-1,3,5-triene;2-methyl-9,9'-spirobi[fluorene]
CID 144810497

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene]?
The IUPAC name of 3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene] (CID 142961385) is 3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene].
What is the SMILES notation for 3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene]?
The canonical SMILES for 3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene] is C=CCC=CC1=C(C)c2ccccc2C12C(/C=C\C=C/C)=Cc1ccccc12.
What is the InChIKey of 3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene]?
The InChIKey is CTDXZCHMSAIGGW-BJVSPKLGSA-N. The full InChI is InChI=1S/C28H26/c1-4-6-8-15-23-20-22-14-10-12-18-26(22)28(23)25(17-9-7-5-2)21(3)24-16-11-13-19-27(24)28/h4-6,8-20H,2,7H2,1,3H3/b6-4-,15-8-,17-9?.
What are the key properties of 3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene]?
3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene] has a molecular weight of 362.52 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methyl-2-[(1Z,3Z)-penta-1,3-dienyl]-2'-penta-1,4-dienyl-1,1'-spirobi[indene] is sourced from PubChem (CID 142961385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).