2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C51H35IrN6O — CID 155607487

IUPAC2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[Ir+3].[c-]1cccc2c1c1nc(CCCCc3cn4c5ccccc5c5ccc[c-]c5c4n3)cn1c1ccccc21
InChIInChI=1S/C34H24N4.C17H11N2O.Ir/c1(11-23-21-37-31-19-9-7-15-27(31)25-13-3-5-17-29(25)33(37)35-23)2-12-24-22-38-32-20-10-8-16-28(32)26-14-4-6-18-30(26)34(38)36-24;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;/h3-10,13-16,19-22H,1-2,11-12H2;2-5,7-10H,1H3;/q-2;-1;+3
InChIKeyMJRFSGAQCFJHMA-UHFFFAOYSA-N
MW940.10 g/mol
LogP11.91
Rot. Bonds6

About 2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide

2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 155607487) has the molecular formula C51H35IrN6O and a molecular weight of 940.10 g/mol. Its IUPAC name is 2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Name2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
PubChem CID155607487
Molecular FormulaC51H35IrN6O
Molecular Weight940.10 g/mol
Exact Mass940.25
IUPAC Name2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[Ir+3].[c-]1cccc2c1c1nc(CCCCc3cn4c5ccccc5c5ccc[c-]c5c4n3)cn1c1ccccc21
InChIInChI=1S/C34H24N4.C17H11N2O.Ir/c1(11-23-21-37-31-19-9-7-15-27(31)25-13-3-5-17-29(25)33(37)35-23)2-12-24-22-38-32-20-10-8-16-28(32)26-14-4-6-18-30(26)34(38)36-24;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;/h3-10,13-16,19-22H,1-2,11-12H2;2-5,7-10H,1H3;/q-2;-1;+3
InChIKeyMJRFSGAQCFJHMA-UHFFFAOYSA-N
XLogP11.91
TPSA73.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.10
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The IUPAC name of 2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 155607487) is 2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide.
What is the SMILES notation for 2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The canonical SMILES for 2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[Ir+3].[c-]1cccc2c1c1nc(CCCCc3cn4c5ccccc5c5ccc[c-]c5c4n3)cn1c1ccccc21.
What is the InChIKey of 2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The InChIKey is MJRFSGAQCFJHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4.C17H11N2O.Ir/c1(11-23-21-37-31-19-9-7-15-27(31)25-13-3-5-17-29(25)33(37)35-23)2-12-24-22-38-32-20-10-8-16-28(32)26-14-4-6-18-30(26)34(38)36-24;1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;/h3-10,13-16,19-22H,1-2,11-12H2;2-5,7-10H,1H3;/q-2;-1;+3.
What are the key properties of 2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 940.10 g/mol, XLogP of 11.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12H-imidazo[1,2-f]phenanthridin-12-id-2-yl)butyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 155607487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).