6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene

C25H25I — CID 89176845

IUPAC6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene
SMILESC/C=C(\C=C1\C=CC2=C(CCC=C2)C1C)C1=CC=C2C=C(I)C=CC2C1
InChIInChI=1S/C25H25I/c1-3-18(21-10-11-23-16-24(26)13-12-22(23)15-21)14-20-9-8-19-6-4-5-7-25(19)17(20)2/h3-4,6,8-14,16-17,22H,5,7,15H2,1-2H3/b18-3+,20-14-
InChIKeyPKWOYZHHTUTEEW-HGLYFIFZSA-N
MW452.38 g/mol
LogP7.47
Rot. Bonds2

About 6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene

6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene (PubChem CID 89176845) has the molecular formula C25H25I and a molecular weight of 452.38 g/mol. Its IUPAC name is 6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene.

Molecular Properties

Compound Name6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene
PubChem CID89176845
Molecular FormulaC25H25I
Molecular Weight452.38 g/mol
Exact Mass452.10
IUPAC Name6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene
SMILESC/C=C(\C=C1\C=CC2=C(CCC=C2)C1C)C1=CC=C2C=C(I)C=CC2C1
InChIInChI=1S/C25H25I/c1-3-18(21-10-11-23-16-24(26)13-12-22(23)15-21)14-20-9-8-19-6-4-5-7-25(19)17(20)2/h3-4,6,8-14,16-17,22H,5,7,15H2,1-2H3/b18-3+,20-14-
InChIKeyPKWOYZHHTUTEEW-HGLYFIFZSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene?
The IUPAC name of 6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene (CID 89176845) is 6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene.
What is the SMILES notation for 6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene?
The canonical SMILES for 6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene is C/C=C(\C=C1\C=CC2=C(CCC=C2)C1C)C1=CC=C2C=C(I)C=CC2C1.
What is the InChIKey of 6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene?
The InChIKey is PKWOYZHHTUTEEW-HGLYFIFZSA-N. The full InChI is InChI=1S/C25H25I/c1-3-18(21-10-11-23-16-24(26)13-12-22(23)15-21)14-20-9-8-19-6-4-5-7-25(19)17(20)2/h3-4,6,8-14,16-17,22H,5,7,15H2,1-2H3/b18-3+,20-14-.
What are the key properties of 6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene?
6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene has a molecular weight of 452.38 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-[(E,1Z)-1-(1-methyl-7,8-dihydro-1H-naphthalen-2-ylidene)but-2-en-2-yl]-1,8a-dihydronaphthalene is sourced from PubChem (CID 89176845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).