3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]

C26H19I — CID 89150368

IUPAC3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]
SMILESC=C/C=C\C1=C(C)C2(c3ccccc31)c1ccccc1-c1ccc(I)cc12
InChIInChI=1S/C26H19I/c1-3-4-9-19-17(2)26(23-12-7-5-10-20(19)23)24-13-8-6-11-21(24)22-15-14-18(27)16-25(22)26/h3-16H,1H2,2H3/b9-4-
InChIKeyGCXVEYMBPVHQSJ-WTKPLQERSA-N
MW458.34 g/mol
LogP7.14
Rot. Bonds2

About 3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]

3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene] (PubChem CID 89150368) has the molecular formula C26H19I and a molecular weight of 458.34 g/mol. Its IUPAC name is 3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene].

Molecular Properties

Compound Name3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]
PubChem CID89150368
Molecular FormulaC26H19I
Molecular Weight458.34 g/mol
Exact Mass458.05
IUPAC Name3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]
SMILESC=C/C=C\C1=C(C)C2(c3ccccc31)c1ccccc1-c1ccc(I)cc12
InChIInChI=1S/C26H19I/c1-3-4-9-19-17(2)26(23-12-7-5-10-20(19)23)24-13-8-6-11-21(24)22-15-14-18(27)16-25(22)26/h3-16H,1H2,2H3/b9-4-
InChIKeyGCXVEYMBPVHQSJ-WTKPLQERSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.34
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2'-methyl-1'-[(Z)-prop-1-enyl]spiro[fluorene-9,3'-indene]-2,5'-diamine
CID 163887285
2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene]
CID 142508933
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
6-bromo-3,3'-bis(ethenyl)-2,2'-dimethyl-1,1'-spirobi[indene]
CID 123721476
(3'E)-3'-[(Z)-but-2-enylidene]-6'-iodo-2'-methylidenespiro[fluorene-9,1'-indene]
CID 89138231
3-bromo-2'-methyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]
CID 170136169
(3Z,5Z)-hepta-1,3,5-triene;2-methyl-9,9'-spirobi[fluorene]
CID 144810497
N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 154972745
4-[3-[3'-[(1Z)-buta-1,3-dienyl]-1,2'-dimethylspiro[fluorene-9,1'-indene]-2-yl]-4-methylphenyl]-2-pyridin-2-ylpyridine
CID 166669539
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-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 142597844
3'-[(1Z)-buta-1,3-dienyl]-6'-chloro-N,N-bis(4-phenylphenyl)spiro[fluorene-9,1'-indene]-2'-amine
CID 154973325

Frequently Asked Questions

What is the IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]?
The IUPAC name of 3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene] (CID 89150368) is 3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene].
What is the SMILES notation for 3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]?
The canonical SMILES for 3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene] is C=C/C=C\C1=C(C)C2(c3ccccc31)c1ccccc1-c1ccc(I)cc12.
What is the InChIKey of 3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]?
The InChIKey is GCXVEYMBPVHQSJ-WTKPLQERSA-N. The full InChI is InChI=1S/C26H19I/c1-3-4-9-19-17(2)26(23-12-7-5-10-20(19)23)24-13-8-6-11-21(24)22-15-14-18(27)16-25(22)26/h3-16H,1H2,2H3/b9-4-.
What are the key properties of 3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]?
3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene] has a molecular weight of 458.34 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene] is sourced from PubChem (CID 89150368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).