CID 134888999

C6H9I3In2 — CID 134888999

IUPAC—
SMILESC=CC/C=C/C[In]I.I[In]I
InChIInChI=1S/C6H9.3HI.2In/c1-3-5-6-4-2;;;;;/h3-5H,1-2,6H2;3*1H;;/q;;;;+1;+2/p-3/b5-3+;;;;;
InChIKeyKBBZCPLKRQKOPS-BTTXFANLSA-K
MW691.49 g/mol
LogP3.98
Rot. Bonds4

About CID 134888999

CID 134888999 (PubChem CID 134888999) has the molecular formula C6H9I3In2 and a molecular weight of 691.49 g/mol.

Molecular Properties

Compound NameCID 134888999
PubChem CID134888999
Molecular FormulaC6H9I3In2
Molecular Weight691.49 g/mol
Exact Mass691.59
IUPAC Name—
SMILESC=CC/C=C/C[In]I.I[In]I
InChIInChI=1S/C6H9.3HI.2In/c1-3-5-6-4-2;;;;;/h3-5H,1-2,6H2;3*1H;;/q;;;;+1;+2/p-3/b5-3+;;;;;
InChIKeyKBBZCPLKRQKOPS-BTTXFANLSA-K
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,6-Diiodohex-3-ene
CID 71323880
3-Indane
CID 129730275
1,6-Diiodo-(z)-3-hexene
CID 44208270
CID 58782405
CID 58782405
1,5-Diiodopent-2-ene
CID 86111709
CID 141782856
CID 141782856
CID 153294147
CID 153294147
Methane;pent-2-ene;triiodide
CID 161226462
magnesium;(Z)-hex-3-ene;diiodide
CID 175081742
magnesium;(E)-hex-3-ene;diiodide
CID 175086114
(E)-1,6-diiodohex-3-ene
CID 119097403
CID 134889000
CID 134889000

Frequently Asked Questions

What is the IUPAC name of CID 134888999?
The IUPAC name of CID 134888999 (CID 134888999) is not available.
What is the SMILES notation for CID 134888999?
The canonical SMILES for CID 134888999 is C=CC/C=C/C[In]I.I[In]I.
What is the InChIKey of CID 134888999?
The InChIKey is KBBZCPLKRQKOPS-BTTXFANLSA-K. The full InChI is InChI=1S/C6H9.3HI.2In/c1-3-5-6-4-2;;;;;/h3-5H,1-2,6H2;3*1H;;/q;;;;+1;+2/p-3/b5-3+;;;;;.
What are the key properties of CID 134888999?
CID 134888999 has a molecular weight of 691.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134888999 is sourced from PubChem (CID 134888999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).