tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium

C27H42IrO3 — CID 153325121

IUPACtris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium
SMILESOC/C1=C/C=C\CCCC1.OC/C1=C/C=C\CCCC1.OC/C1=C/C=C\CCCC1.[Ir]
InChIInChI=1S/3C9H14O.Ir/c3*10-8-9-6-4-2-1-3-5-7-9;/h3*2,4,6,10H,1,3,5,7-8H2;/b3*4-2-,9-6+;
InChIKeyWBIACAJAAXQTAB-UKIAISRKSA-N
MW606.85 g/mol
LogP6.10
Rot. Bonds3

About tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium

tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium (PubChem CID 153325121) has the molecular formula C27H42IrO3 and a molecular weight of 606.85 g/mol. Its IUPAC name is tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium.

Molecular Properties

Compound Nametris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium
PubChem CID153325121
Molecular FormulaC27H42IrO3
Molecular Weight606.85 g/mol
Exact Mass607.28
IUPAC Nametris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium
SMILESOC/C1=C/C=C\CCCC1.OC/C1=C/C=C\CCCC1.OC/C1=C/C=C\CCCC1.[Ir]
InChIInChI=1S/3C9H14O.Ir/c3*10-8-9-6-4-2-1-3-5-7-9;/h3*2,4,6,10H,1,3,5,7-8H2;/b3*4-2-,9-6+;
InChIKeyWBIACAJAAXQTAB-UKIAISRKSA-N
XLogP6.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1E,3Z)-1-(methoxymethyl)cycloocta-1,3-diene
CID 66889881
3-cyclotetradeca-1,3-dien-1-ylpropanoic acid
CID 70614861
cyclododecen-1-ylmethanol
CID 70464862
1-but-2-enylcycloocta-1,3-diene;ruthenium
CID 173229363
1-cyclodeca-1,3-dien-1-ylcyclodeca-1,3-diene
CID 54521470
carbanide;cyclopenta-1,3-dien-1-ylmethanol;titanium(3+);dichloride
CID 87682441
(1E,3Z)-cycloocta-1,3-dien-1-amine
CID 22286865
(1Z,3Z)-1-methylcyclodeca-1,3-diene
CID 142058765
1-methylcyclodeca-1,3-diene
CID 123810679
cobalt;1-cyclopenta-2,4-dien-1-ylcycloocta-1,3-diene
CID 159396232
cyclohexen-1-ylmethanol;ethane;prop-1-yne
CID 142193644
[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91131453

Frequently Asked Questions

What is the IUPAC name of tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium?
The IUPAC name of tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium (CID 153325121) is tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium.
What is the SMILES notation for tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium?
The canonical SMILES for tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium is OC/C1=C/C=C\CCCC1.OC/C1=C/C=C\CCCC1.OC/C1=C/C=C\CCCC1.[Ir].
What is the InChIKey of tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium?
The InChIKey is WBIACAJAAXQTAB-UKIAISRKSA-N. The full InChI is InChI=1S/3C9H14O.Ir/c3*10-8-9-6-4-2-1-3-5-7-9;/h3*2,4,6,10H,1,3,5,7-8H2;/b3*4-2-,9-6+;.
What are the key properties of tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium?
tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium has a molecular weight of 606.85 g/mol, XLogP of 6.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium is sourced from PubChem (CID 153325121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).