4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium

C29H16IrNS2- — CID 164802750

IUPAC4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium
SMILES[Ir].[c-]1ccccc1-c1cc(-c2cc3sc4ccccc4c3c3sc4ccccc4c23)ccn1
InChIInChI=1S/C29H16NS2.Ir/c1-2-8-18(9-3-1)23-16-19(14-15-30-23)22-17-26-28(21-11-5-6-12-24(21)31-26)29-27(22)20-10-4-7-13-25(20)32-29;/h1-8,10-17H;/q-1;
InChIKeyUSCAKTZBEMVHLW-UHFFFAOYSA-N
MW634.81 g/mol
LogP8.95
Rot. Bonds2

About 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium

4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium (PubChem CID 164802750) has the molecular formula C29H16IrNS2- and a molecular weight of 634.81 g/mol. Its IUPAC name is 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium.

Molecular Properties

Compound Name4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium
PubChem CID164802750
Molecular FormulaC29H16IrNS2-
Molecular Weight634.81 g/mol
Exact Mass635.04
IUPAC Name4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium
SMILES[Ir].[c-]1ccccc1-c1cc(-c2cc3sc4ccccc4c3c3sc4ccccc4c23)ccn1
InChIInChI=1S/C29H16NS2.Ir/c1-2-8-18(9-3-1)23-16-19(14-15-30-23)22-17-26-28(21-11-5-6-12-24(21)31-26)29-27(22)20-10-4-7-13-25(20)32-29;/h1-8,10-17H;/q-1;
InChIKeyUSCAKTZBEMVHLW-UHFFFAOYSA-N
XLogP8.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium with MolForge

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Related Compounds

4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium
CID 164802773
iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine
CID 58987207
iridium;4-phenyl-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166578543
iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
CID 167354332
CID 164803355
CID 164803355
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
CID 164802889
iridium;2-phenyl-4-propan-2-ylpyridine;trimethyl-(4-pyridin-2-yl-3H-dibenzothiophen-3-id-1-yl)silane
CID 155608304
2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
CID 164711663
2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 162708577
4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene
CID 162487319
2-(1-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712811
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine
CID 167354972

Frequently Asked Questions

What is the IUPAC name of 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium?
The IUPAC name of 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium (CID 164802750) is 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium.
What is the SMILES notation for 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium?
The canonical SMILES for 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium is [Ir].[c-]1ccccc1-c1cc(-c2cc3sc4ccccc4c3c3sc4ccccc4c23)ccn1.
What is the InChIKey of 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium?
The InChIKey is USCAKTZBEMVHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16NS2.Ir/c1-2-8-18(9-3-1)23-16-19(14-15-30-23)22-17-26-28(21-11-5-6-12-24(21)31-26)29-27(22)20-10-4-7-13-25(20)32-29;/h1-8,10-17H;/q-1;.
What are the key properties of 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium?
4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium has a molecular weight of 634.81 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium is sourced from PubChem (CID 164802750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).