1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene

C27H29I — CID 70999735

IUPAC1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene
SMILESCC/C=C\C1=C(C)C2=CCC(C)(c3ccc(I)c4ccccc34)C=C2C1(C)C
InChIInChI=1S/C27H29I/c1-6-7-12-22-18(2)19-15-16-27(5,17-24(19)26(22,3)4)23-13-14-25(28)21-11-9-8-10-20(21)23/h7-15,17H,6,16H2,1-5H3/b12-7-
InChIKeyVVMYMGTVWXAGIU-GHXNOFRVSA-N
MW480.43 g/mol
LogP8.28
Rot. Bonds3

About 1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene

1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene (PubChem CID 70999735) has the molecular formula C27H29I and a molecular weight of 480.43 g/mol. Its IUPAC name is 1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene.

Molecular Properties

Compound Name1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene
PubChem CID70999735
Molecular FormulaC27H29I
Molecular Weight480.43 g/mol
Exact Mass480.13
IUPAC Name1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene
SMILESCC/C=C\C1=C(C)C2=CCC(C)(c3ccc(I)c4ccccc34)C=C2C1(C)C
InChIInChI=1S/C27H29I/c1-6-7-12-22-18(2)19-15-16-27(5,17-24(19)26(22,3)4)23-13-14-25(28)21-11-9-8-10-20(21)23/h7-15,17H,6,16H2,1-5H3/b12-7-
InChIKeyVVMYMGTVWXAGIU-GHXNOFRVSA-N
XLogP8.28
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 ≤ 58.28
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 1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene?
The IUPAC name of 1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene (CID 70999735) is 1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene.
What is the SMILES notation for 1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene?
The canonical SMILES for 1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene is CC/C=C\C1=C(C)C2=CCC(C)(c3ccc(I)c4ccccc34)C=C2C1(C)C.
What is the InChIKey of 1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene?
The InChIKey is VVMYMGTVWXAGIU-GHXNOFRVSA-N. The full InChI is InChI=1S/C27H29I/c1-6-7-12-22-18(2)19-15-16-27(5,17-24(19)26(22,3)4)23-13-14-25(28)21-11-9-8-10-20(21)23/h7-15,17H,6,16H2,1-5H3/b12-7-.
What are the key properties of 1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene?
1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene has a molecular weight of 480.43 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-but-1-enyl]-1,3,3,5-tetramethyl-6H-inden-5-yl]-4-iodonaphthalene is sourced from PubChem (CID 70999735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).