1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one — IUPAC name, SMILES, InChIKey & properties

Name: 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one

1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one (PubChem CID 158804414) has the molecular formula C117H95IrN11O2+2 and a molecular weight of 1887.39 g/mol. Its IUPAC name is 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one.

Molecular Properties

Compound Name	1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one
PubChem CID	158804414
Molecular Formula	C117H95IrN11O2+2
Molecular Weight	1887.39 g/mol
Exact Mass	1886.78
IUPAC Name	1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one
SMILES	C1=CC2=CN3c4ccccc4CC3N2C=C1.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.O=c1oc2ccccc2[c-]c1-c1ccccn1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
InChI	InChI=1S/C24H17N2.C22H25N2.C20H15N2.C14H12N2.C14H8NO2.C12H10N.C11H8N.Ir/c1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15H,16H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;1-8,10,14H,9H2;1-8H;1-8H,9H2;1-6,8-9H;/q3*+1;;-1;+1;-1;/i;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;
InChIKey	WGXQATZVWPTPIT-CPRRADLFSA-N
XLogP	23.91
TPSA	92.78 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	131
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1887.39
LogP ≤ 5	23.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Analyze 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one?

The IUPAC name of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one (CID 158804414) is 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one.

What is the SMILES notation for 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one?

The canonical SMILES for 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one is C1=CC2=CN3c4ccccc4CC3N2C=C1.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.O=c1oc2ccccc2[c-]c1-c1ccccn1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2.

What is the InChIKey of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one?

The InChIKey is WGXQATZVWPTPIT-CPRRADLFSA-N. The full InChI is InChI=1S/C24H17N2.C22H25N2.C20H15N2.C14H12N2.C14H8NO2.C12H10N.C11H8N.Ir/c1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-15H,16H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;1-8,10,14H,9H2;1-8H;1-8H,9H2;1-6,8-9H;/q3*+1;;-1;+1;-1;/i;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;.

What are the key properties of 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one?

Where does this data come from?

All data for 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;iridium;1-naphthalen-1-yl-5H-imidazo[2,1-a]isoindol-4-ium;5-naphthalen-1-yl-11H-isoindolo[2,1-a]benzimidazol-10-ium;1,2,3,4,7,8,9,10-octadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine;3-pyridin-2-yl-4H-chromen-4-id-2-one is sourced from PubChem (CID 158804414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).