[4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine

C55H39GeIrN3O-2 — CID 176784371

IUPAC[4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine
SMILESC[Ge](C)(C)c1ccc2cc3c(cc2c1)oc1c(-c2nc4cccc5c6ccccc6c6ccccc6c6ccccc6n2c45)[c-]ccc13.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C44H31GeN2O.C11H8N.Ir/c1-45(2,3)29-23-22-27-25-38-36-18-10-19-37(43(36)48-41(38)26-28(27)24-29)44-46-39-20-11-17-35-33-15-7-5-13-31(33)30-12-4-6-14-32(30)34-16-8-9-21-40(34)47(44)42(35)39;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-18,20-26H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyHYCHWKMQKLRCEV-UHFFFAOYSA-N
MW1022.76 g/mol
LogP14.12
Rot. Bonds3

About [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine

[4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine (PubChem CID 176784371) has the molecular formula C55H39GeIrN3O-2 and a molecular weight of 1022.76 g/mol. Its IUPAC name is [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine.

Molecular Properties

Compound Name[4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine
PubChem CID176784371
Molecular FormulaC55H39GeIrN3O-2
Molecular Weight1022.76 g/mol
Exact Mass1024.19
IUPAC Name[4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine
SMILESC[Ge](C)(C)c1ccc2cc3c(cc2c1)oc1c(-c2nc4cccc5c6ccccc6c6ccccc6c6ccccc6n2c45)[c-]ccc13.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C44H31GeN2O.C11H8N.Ir/c1-45(2,3)29-23-22-27-25-38-36-18-10-19-37(43(36)48-41(38)26-28(27)24-29)44-46-39-20-11-17-35-33-15-7-5-13-31(33)30-12-4-6-14-32(30)34-16-8-9-21-40(34)47(44)42(35)39;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-18,20-26H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyHYCHWKMQKLRCEV-UHFFFAOYSA-N
XLogP14.12
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.76
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine with MolForge

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Related Compounds

iridium;2-phenylpyridine;trimethyl-[6-(3-phenylimidazo[4,5-b]pyridin-2-yl)-7H-dibenzofuran-7-id-3-yl]germane
CID 164826362
2-(3H-dibenzofuran-3-id-4-yl)-1-naphthalen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658533
CID 169040331
CID 169040331
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156657608
iridium;21-(3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176784321
8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine
CID 176796365
18-(3H-dibenzofuran-3-id-4-yl)-19-methyl-1,17,19-triazahexacyclo[10.9.1.02,7.08,22.013,21.016,20]docosa-2,4,6,8(22),9,11,13(21),14,16(20),17-decaene;iridium;5-methyl-2-phenylpyridine
CID 176796444
CID 171748043
CID 171748043
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
CID 172534888
CID 172534888
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);tetrakis(1-methyl-2-phenylbenzimidazole)
CID 161388661

Frequently Asked Questions

What is the IUPAC name of [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine?
The IUPAC name of [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine (CID 176784371) is [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine.
What is the SMILES notation for [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine?
The canonical SMILES for [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine is C[Ge](C)(C)c1ccc2cc3c(cc2c1)oc1c(-c2nc4cccc5c6ccccc6c6ccccc6c6ccccc6n2c45)[c-]ccc13.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine?
The InChIKey is HYCHWKMQKLRCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31GeN2O.C11H8N.Ir/c1-45(2,3)29-23-22-27-25-38-36-18-10-19-37(43(36)48-41(38)26-28(27)24-29)44-46-39-20-11-17-35-33-15-7-5-13-31(33)30-12-4-6-14-32(30)34-16-8-9-21-40(34)47(44)42(35)39;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-18,20-26H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine?
[4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine has a molecular weight of 1022.76 g/mol, XLogP of 14.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaen-21-yl)-3H-naphtho[3,2-b][1]benzofuran-3-id-8-yl]-trimethylgermane;iridium;2-phenylpyridine is sourced from PubChem (CID 176784371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).