2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene

C22H21I — CID 89161500

IUPAC2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene
SMILESC/C=C\C(=C/C=C/I)c1ccc2c(c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C22H21I/c1-4-8-16(9-7-14-23)17-12-13-19-18-10-5-6-11-20(18)22(2,3)21(19)15-17/h4-15H,1-3H3/b8-4-,14-7+,16-9+
InChIKeyZQJUTABRVIBJFM-VIGNWWOZSA-N
MW412.31 g/mol
LogP6.90
Rot. Bonds3

About 2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene

2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene (PubChem CID 89161500) has the molecular formula C22H21I and a molecular weight of 412.31 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene.

Molecular Properties

Compound Name2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene
PubChem CID89161500
Molecular FormulaC22H21I
Molecular Weight412.31 g/mol
Exact Mass412.07
IUPAC Name2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene
SMILESC/C=C\C(=C/C=C/I)c1ccc2c(c1)C(C)(C)c1ccccc1-2
InChIInChI=1S/C22H21I/c1-4-8-16(9-7-14-23)17-12-13-19-18-10-5-6-11-20(18)22(2,3)21(19)15-17/h4-15H,1-3H3/b8-4-,14-7+,16-9+
InChIKeyZQJUTABRVIBJFM-VIGNWWOZSA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 56.90
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-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,6,12,12-tetramethyl-8-phenylindeno[1,2-b]fluorene
CID 143467691
bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)methanone
CID 58922078
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene
CID 89176944
2-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hepta-2,4,6-trienyl]-9,9-dimethyl-7-phenylfluorene
CID 145474559
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7-hexa-1,4-dien-2-yl-9,9-dimethylfluorene
CID 123148254
4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
CID 142540856
9,9-dimethyl-2-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369031
1-(9,9-dimethylfluoren-2-yl)-N-methylethanimine
CID 123301192
9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-9-phenylfluorene
CID 163640808
4-[(2Z,4Z)-2-(9,9-dimethylfluoren-2-yl)hexa-2,4-dien-3-yl]-3-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 146631311
N-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hexa-2,4-dienyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134360461
2,7-ditert-butyl-4-(2-hexa-2,4-dien-3-ylphenyl)-9,9-dimethylfluorene
CID 123187844

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene?
The IUPAC name of 2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene (CID 89161500) is 2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene.
What is the SMILES notation for 2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene?
The canonical SMILES for 2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene is C/C=C\C(=C/C=C/I)c1ccc2c(c1)C(C)(C)c1ccccc1-2.
What is the InChIKey of 2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene?
The InChIKey is ZQJUTABRVIBJFM-VIGNWWOZSA-N. The full InChI is InChI=1S/C22H21I/c1-4-8-16(9-7-14-23)17-12-13-19-18-10-5-6-11-20(18)22(2,3)21(19)15-17/h4-15H,1-3H3/b8-4-,14-7+,16-9+.
What are the key properties of 2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene?
2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene has a molecular weight of 412.31 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene is sourced from PubChem (CID 89161500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).