iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide

C12H9IrNS-2 — CID 162457479

IUPACiridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide
SMILESCc1c(/C=C\C=[N-])sc2ccc[c-]c12.[Ir]
InChIInChI=1S/C12H9NS.Ir/c1-9-10-5-2-3-6-12(10)14-11(9)7-4-8-13;/h2-4,6-8H,1H3;/q-2;/b7-4-;
InChIKeyKTGXWEDWJFUXRL-ZULQGGHCSA-N
MW391.50 g/mol
LogP3.66
Rot. Bonds2

About iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide

iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide (PubChem CID 162457479) has the molecular formula C12H9IrNS-2 and a molecular weight of 391.50 g/mol. Its IUPAC name is iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide.

Molecular Properties

Compound Nameiridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide
PubChem CID162457479
Molecular FormulaC12H9IrNS-2
Molecular Weight391.50 g/mol
Exact Mass392.01
IUPAC Nameiridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide
SMILESCc1c(/C=C\C=[N-])sc2ccc[c-]c12.[Ir]
InChIInChI=1S/C12H9NS.Ir/c1-9-10-5-2-3-6-12(10)14-11(9)7-4-8-13;/h2-4,6-8H,1H3;/q-2;/b7-4-;
InChIKeyKTGXWEDWJFUXRL-ZULQGGHCSA-N
XLogP3.66
TPSA22.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2E)-2-ethylidene-5-methylthiophen-3-ylidene]ethanimine
CID 122488047
(2Z,4E)-6-[(Z)-(2-ethylidene-4,5-dihydro-1-benzothiophen-3-ylidene)methyl]-N,5-dimethylhepta-2,4,6-trien-1-imine
CID 144984591

Frequently Asked Questions

What is the IUPAC name of iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide?
The IUPAC name of iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide (CID 162457479) is iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide.
What is the SMILES notation for iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide?
The canonical SMILES for iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide is Cc1c(/C=C\C=[N-])sc2ccc[c-]c12.[Ir].
What is the InChIKey of iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide?
The InChIKey is KTGXWEDWJFUXRL-ZULQGGHCSA-N. The full InChI is InChI=1S/C12H9NS.Ir/c1-9-10-5-2-3-6-12(10)14-11(9)7-4-8-13;/h2-4,6-8H,1H3;/q-2;/b7-4-;.
What are the key properties of iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide?
iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide has a molecular weight of 391.50 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;[(Z)-3-(3-methyl-4H-1-benzothiophen-4-id-2-yl)prop-2-enylidene]azanide is sourced from PubChem (CID 162457479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).