2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene

C22H23I — CID 89176800

IUPAC2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene
SMILESC/C=C\C=C(/CC)c1ccc2c(c1)C(C)(C)c1cc(I)ccc1-2
InChIInChI=1S/C22H23I/c1-5-7-8-15(6-2)16-9-11-18-19-12-10-17(23)14-21(19)22(3,4)20(18)13-16/h5,7-14H,6H2,1-4H3/b7-5-,15-8+
InChIKeyMTFAARQPJPOVJB-VEQUYXNOSA-N
MW414.33 g/mol
LogP6.97
Rot. Bonds3

About 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene

2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene (PubChem CID 89176800) has the molecular formula C22H23I and a molecular weight of 414.33 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene
PubChem CID89176800
Molecular FormulaC22H23I
Molecular Weight414.33 g/mol
Exact Mass414.08
IUPAC Name2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene
SMILESC/C=C\C=C(/CC)c1ccc2c(c1)C(C)(C)c1cc(I)ccc1-2
InChIInChI=1S/C22H23I/c1-5-7-8-15(6-2)16-9-11-18-19-12-10-17(23)14-21(19)22(3,4)20(18)13-16/h5,7-14H,6H2,1-4H3/b7-5-,15-8+
InChIKeyMTFAARQPJPOVJB-VEQUYXNOSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 56.97
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-3-yl]-7-iodo-9,9-dimethylfluorene
CID 89176944
2-iodo-9,9-dimethyl-7-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]fluorene
CID 70999731
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-17-[(3E,5Z)-hepta-3,5-dien-3-yl]-8,8,14,14-tetramethyl-N-phenyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine
CID 143983497
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-17-[(3E,5Z)-hepta-3,5-dien-3-yl]-8,8,14,14-tetramethyl-N-phenyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;ethane
CID 143983496
ethane;4-[(3E,5Z)-hepta-3,5-dien-3-yl]-2-methoxy-1-methylbenzene
CID 142152626
2-[(1E,3E,5Z)-1-iodohepta-1,3,5-trien-4-yl]-9,9-dimethylfluorene
CID 89161500
3-ethenyl-6-iodo-1,1-dimethyl-2-propylindene
CID 89170468
2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-iodo-9,9-dimethyl-3,4-dihydrofluorene
CID 89161558
(2Z)-6-iodo-1,1-dimethyl-3-prop-2-enylidene-2-propylideneindene
CID 173486701
2-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]-7-iodo-9,9-dimethylfluorene
CID 70994305
9,9-dimethyl-2,7-bis(2-methylbutan-2-yl)fluorene
CID 143017257
3-(2,7-diiodo-9-methylfluoren-9-yl)propan-1-ol
CID 58388444

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene?
The IUPAC name of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene (CID 89176800) is 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene.
What is the SMILES notation for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene?
The canonical SMILES for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene is C/C=C\C=C(/CC)c1ccc2c(c1)C(C)(C)c1cc(I)ccc1-2.
What is the InChIKey of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene?
The InChIKey is MTFAARQPJPOVJB-VEQUYXNOSA-N. The full InChI is InChI=1S/C22H23I/c1-5-7-8-15(6-2)16-9-11-18-19-12-10-17(23)14-21(19)22(3,4)20(18)13-16/h5,7-14H,6H2,1-4H3/b7-5-,15-8+.
What are the key properties of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene?
2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene has a molecular weight of 414.33 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-7-iodo-9,9-dimethylfluorene is sourced from PubChem (CID 89176800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).