(9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene

C26H25I — CID 89176835

IUPAC(9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene
SMILESC=C/C=C\c1c(-c2ccc3c(c2)C(C)(C)[C@H]2C=CC=CC32)ccc(I)c1C
InChIInChI=1S/C26H25I/c1-5-6-9-19-17(2)25(27)15-14-20(19)18-12-13-22-21-10-7-8-11-23(21)26(3,4)24(22)16-18/h5-16,21,23H,1H2,2-4H3/b9-6-/t21?,23-/m0/s1
InChIKeyWFXGAFMXJWPYCQ-KGXVUQKGSA-N
MW464.39 g/mol
LogP7.58
Rot. Bonds3

About (9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene

(9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene (PubChem CID 89176835) has the molecular formula C26H25I and a molecular weight of 464.39 g/mol. Its IUPAC name is (9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene.

Molecular Properties

Compound Name(9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene
PubChem CID89176835
Molecular FormulaC26H25I
Molecular Weight464.39 g/mol
Exact Mass464.10
IUPAC Name(9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene
SMILESC=C/C=C\c1c(-c2ccc3c(c2)C(C)(C)[C@H]2C=CC=CC32)ccc(I)c1C
InChIInChI=1S/C26H25I/c1-5-6-9-19-17(2)25(27)15-14-20(19)18-12-13-22-21-10-7-8-11-23(21)26(3,4)24(22)16-18/h5-16,21,23H,1H2,2-4H3/b9-6-/t21?,23-/m0/s1
InChIKeyWFXGAFMXJWPYCQ-KGXVUQKGSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 57.58
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 (9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene?
The IUPAC name of (9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene (CID 89176835) is (9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene.
What is the SMILES notation for (9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene?
The canonical SMILES for (9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene is C=C/C=C\c1c(-c2ccc3c(c2)C(C)(C)[C@H]2C=CC=CC32)ccc(I)c1C.
What is the InChIKey of (9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene?
The InChIKey is WFXGAFMXJWPYCQ-KGXVUQKGSA-N. The full InChI is InChI=1S/C26H25I/c1-5-6-9-19-17(2)25(27)15-14-20(19)18-12-13-22-21-10-7-8-11-23(21)26(3,4)24(22)16-18/h5-16,21,23H,1H2,2-4H3/b9-6-/t21?,23-/m0/s1.
What are the key properties of (9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene?
(9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene has a molecular weight of 464.39 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene is sourced from PubChem (CID 89176835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).