tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C162H108F3Ir2N17-6 — CID 158737201

IUPACtetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/4C37H25N2.C8H4F3N4.C6H4N5.2Ir/c4*1-22-23(2)39(33-20-16-29-12-10-25-6-4-8-27-14-18-31(33)37(29)35(25)27)21-38(22)32-19-15-28-11-9-24-5-3-7-26-13-17-30(32)36(28)34(24)26;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-4-7-5(3-1)6-8-10-11-9-6;;/h4*3-5,7-11,13-19H,6,12H2,1-2H3;1-4H;1-4H;;/q6*-1;;
InChIKeyDQZMJTHHLYMGAH-UHFFFAOYSA-N
MW2734.19 g/mol
LogP34.91
Rot. Bonds10

About tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 158737201) has the molecular formula C162H108F3Ir2N17-6 and a molecular weight of 2734.19 g/mol. Its IUPAC name is tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Nametetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID158737201
Molecular FormulaC162H108F3Ir2N17-6
Molecular Weight2734.19 g/mol
Exact Mass2733.82
IUPAC Nametetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1
InChIInChI=1S/4C37H25N2.C8H4F3N4.C6H4N5.2Ir/c4*1-22-23(2)39(33-20-16-29-12-10-25-6-4-8-27-14-18-31(33)37(29)35(25)27)21-38(22)32-19-15-28-11-9-24-5-3-7-26-13-17-30(32)36(28)34(24)26;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-4-7-5(3-1)6-8-10-11-9-6;;/h4*3-5,7-11,13-19H,6,12H2,1-2H3;1-4H;1-4H;;/q6*-1;;
InChIKeyDQZMJTHHLYMGAH-UHFFFAOYSA-N
XLogP34.91
TPSA153.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002734.19
LogP ≤ 534.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 158737201) is tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.Cc1c(C)[n+](-c2ccc3ccc4cccc5ccc2c3c45)[c-]n1-c1[c-]cc2c3c4c(ccc13)C=CCC4=CC2.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].c1ccc(-c2nnn[n-]2)nc1.
What is the InChIKey of tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is DQZMJTHHLYMGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C37H25N2.C8H4F3N4.C6H4N5.2Ir/c4*1-22-23(2)39(33-20-16-29-12-10-25-6-4-8-27-14-18-31(33)37(29)35(25)27)21-38(22)32-19-15-28-11-9-24-5-3-7-26-13-17-30(32)36(28)34(24)26;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-2-4-7-5(3-1)6-8-10-11-9-6;;/h4*3-5,7-11,13-19H,6,12H2,1-2H3;1-4H;1-4H;;/q6*-1;;.
What are the key properties of tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 2734.19 g/mol, XLogP of 34.91, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-4,5-dimethyl-3-pyren-1-yl-2H-imidazol-3-ium-2-ide);bis(iridium);2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 158737201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).