iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide

C30H30IrN3S — CID 140678546

IUPACiridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide
SMILESCC(C)[N-]C([N-]C(C)C)c1ccccc1.[Ir+3].[c-]1ccc2ccccc2c1-c1nccc2sccc12
InChIInChI=1S/C17H10NS.C13H20N2.Ir/c1-2-6-13-12(4-1)5-3-7-14(13)17-15-9-11-19-16(15)8-10-18-17;1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;/h1-6,8-11H;5-11,13H,1-4H3;/q-1;-2;+3
InChIKeyHQDOVXWMTIBLCA-UHFFFAOYSA-N
MW656.88 g/mol
LogP9.16
Rot. Bonds6

About iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide

iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide (PubChem CID 140678546) has the molecular formula C30H30IrN3S and a molecular weight of 656.88 g/mol. Its IUPAC name is iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide.

Molecular Properties

Compound Nameiridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide
PubChem CID140678546
Molecular FormulaC30H30IrN3S
Molecular Weight656.88 g/mol
Exact Mass657.18
IUPAC Nameiridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide
SMILESCC(C)[N-]C([N-]C(C)C)c1ccccc1.[Ir+3].[c-]1ccc2ccccc2c1-c1nccc2sccc12
InChIInChI=1S/C17H10NS.C13H20N2.Ir/c1-2-6-13-12(4-1)5-3-7-14(13)17-15-9-11-19-16(15)8-10-18-17;1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;/h1-6,8-11H;5-11,13H,1-4H3;/q-1;-2;+3
InChIKeyHQDOVXWMTIBLCA-UHFFFAOYSA-N
XLogP9.16
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.88
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol
CID 146899299
4-(3H-1-benzothiophen-3-id-2-yl)thieno[3,2-c]pyridine;[[di(propan-2-yl)amino]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;iridium(3+)
CID 140678541
iridium;2-methyl-3-(2H-naphthalen-2-id-1-yl)pyrazine;pentane-2,4-diol
CID 58219448
4-(3-phenylphenyl)thieno[3,2-c]pyridine
CID 146304121
carbanide;[2,6-di(propan-2-yl)phenyl]-[[1-methanidyl-6-(2H-naphthalen-2-id-1-yl)pyridin-1-ium-2-yl]-phenylmethyl]azanide;hafnium(4+)
CID 20792699
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703
iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine
CID 59702665
benzene;benzo[e][1]benzothiole
CID 174845416
N-(2-chloro-2-phenylethyl)thieno[3,2-c]pyridin-4-amine
CID 65027465
iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline
CID 159368317
iridium;methanol;5-(2-methylpropyl)-2-(2H-naphthalen-2-id-1-yl)pyridine
CID 154600620
4-(3,5-dimethylphenyl)thieno[3,2-c]pyridine
CID 167260692

Frequently Asked Questions

What is the IUPAC name of iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide?
The IUPAC name of iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide (CID 140678546) is iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide.
What is the SMILES notation for iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide?
The canonical SMILES for iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide is CC(C)[N-]C([N-]C(C)C)c1ccccc1.[Ir+3].[c-]1ccc2ccccc2c1-c1nccc2sccc12.
What is the InChIKey of iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide?
The InChIKey is HQDOVXWMTIBLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.C13H20N2.Ir/c1-2-6-13-12(4-1)5-3-7-14(13)17-15-9-11-19-16(15)8-10-18-17;1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;/h1-6,8-11H;5-11,13H,1-4H3;/q-1;-2;+3.
What are the key properties of iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide?
iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide has a molecular weight of 656.88 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;[phenyl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide is sourced from PubChem (CID 140678546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).