5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene

C27H29I — CID 173487005

IUPAC5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene
SMILESCC=C1/C(=C\C(I)CC)C(C)(C)c2cc(-c3cccc4c3C=CCC4)ccc21
InChIInChI=1S/C27H29I/c1-5-20(28)17-26-21(6-2)24-15-14-19(16-25(24)27(26,3)4)23-13-9-11-18-10-7-8-12-22(18)23/h6,8-9,11-17,20H,5,7,10H2,1-4H3/b21-6?,26-17+
InChIKeyBGQOZMOSYYZRHJ-GYXOCVHOSA-N
MW480.43 g/mol
LogP8.15
Rot. Bonds3

About 5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene

5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene (PubChem CID 173487005) has the molecular formula C27H29I and a molecular weight of 480.43 g/mol. Its IUPAC name is 5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene.

Molecular Properties

Compound Name5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene
PubChem CID173487005
Molecular FormulaC27H29I
Molecular Weight480.43 g/mol
Exact Mass480.13
IUPAC Name5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene
SMILESCC=C1/C(=C\C(I)CC)C(C)(C)c2cc(-c3cccc4c3C=CCC4)ccc21
InChIInChI=1S/C27H29I/c1-5-20(28)17-26-21(6-2)24-15-14-19(16-25(24)27(26,3)4)23-13-9-11-18-10-7-8-12-22(18)23/h6,8-9,11-17,20H,5,7,10H2,1-4H3/b21-6?,26-17+
InChIKeyBGQOZMOSYYZRHJ-GYXOCVHOSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene?
The IUPAC name of 5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene (CID 173487005) is 5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene.
What is the SMILES notation for 5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene?
The canonical SMILES for 5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene is CC=C1/C(=C\C(I)CC)C(C)(C)c2cc(-c3cccc4c3C=CCC4)ccc21.
What is the InChIKey of 5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene?
The InChIKey is BGQOZMOSYYZRHJ-GYXOCVHOSA-N. The full InChI is InChI=1S/C27H29I/c1-5-20(28)17-26-21(6-2)24-15-14-19(16-25(24)27(26,3)4)23-13-9-11-18-10-7-8-12-22(18)23/h6,8-9,11-17,20H,5,7,10H2,1-4H3/b21-6?,26-17+.
What are the key properties of 5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene?
5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene has a molecular weight of 480.43 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-1-ethylidene-2-(2-iodobutylidene)-3,3-dimethylinden-5-yl]-1,2-dihydronaphthalene is sourced from PubChem (CID 173487005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).