2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene

C22H21I — CID 89176944

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene
SMILESC=C/C(=C\C=C/C)c1ccc2c(c1)C(C)(C)c1cc(I)ccc1-2
InChIInChI=1S/C22H21I/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/h5-14H,2H2,1,3-4H3/b7-5-,15-8+
InChIKeyVJSCVPMNSNQZEF-VEQUYXNOSA-N
MW412.31 g/mol
LogP6.74
Rot. Bonds3

About 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene

2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene (PubChem CID 89176944) has the molecular formula C22H21I and a molecular weight of 412.31 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene
PubChem CID89176944
Molecular FormulaC22H21I
Molecular Weight412.31 g/mol
Exact Mass412.07
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene
SMILESC=C/C(=C\C=C/C)c1ccc2c(c1)C(C)(C)c1cc(I)ccc1-2
InChIInChI=1S/C22H21I/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/h5-14H,2H2,1,3-4H3/b7-5-,15-8+
InChIKeyVJSCVPMNSNQZEF-VEQUYXNOSA-N
XLogP6.74
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 ≤ 56.74
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene (CID 89176944) is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene is C=C/C(=C\C=C/C)c1ccc2c(c1)C(C)(C)c1cc(I)ccc1-2.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene?
The InChIKey is VJSCVPMNSNQZEF-VEQUYXNOSA-N. The full InChI is InChI=1S/C22H21I/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/h5-14H,2H2,1,3-4H3/b7-5-,15-8+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene?
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene has a molecular weight of 412.31 g/mol, XLogP of 6.74, 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-1,3,5-trien-3-yl]-7-iodo-9,9-dimethylfluorene is sourced from PubChem (CID 89176944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).