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

C55H39IrN3SSi-2 — CID 176784321

IUPACiridium;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
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc2c(sc3cc4ccccc4cc32)c1-c1nc2cccc3c4ccccc4c4ccccc4c4ccccc4n1c23
InChIInChI=1S/C41H23N2S.C14H16NSi.Ir/c1-2-12-26-24-38-35(23-25(26)11-1)33-19-9-20-34(40(33)44-38)41-42-36-21-10-18-32-30-16-6-4-14-28(30)27-13-3-5-15-29(27)31-17-7-8-22-37(31)43(41)39(32)36;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-19,21-24H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyHHKZIHDFYIQMQT-UHFFFAOYSA-N
MW994.31 g/mol
LogP14.59
Rot. Bonds3

About 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

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 (PubChem CID 176784321) has the molecular formula C55H39IrN3SSi-2 and a molecular weight of 994.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID176784321
Molecular FormulaC55H39IrN3SSi-2
Molecular Weight994.31 g/mol
Exact Mass994.23
IUPAC Nameiridium;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
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc2c(sc3cc4ccccc4cc32)c1-c1nc2cccc3c4ccccc4c4ccccc4c4ccccc4n1c23
InChIInChI=1S/C41H23N2S.C14H16NSi.Ir/c1-2-12-26-24-38-35(23-25(26)11-1)33-19-9-20-34(40(33)44-38)41-42-36-21-10-18-32-30-16-6-4-14-28(30)27-13-3-5-15-29(27)31-17-7-8-22-37(31)43(41)39(32)36;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-19,21-24H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyHHKZIHDFYIQMQT-UHFFFAOYSA-N
XLogP14.59
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.31
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658342
1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659255
3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659677
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 164832449
iridium;2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 155608412
[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
3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156670631
6-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-4-fluoro-2-phenyl-7H-[1]benzothiolo[3,2-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156671787
CID 156659114
CID 156659114
CID 156657486
CID 156657486
iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578309
iridium;2-phenyl-5-propan-2-ylpyridine;trimethyl-(6-pyridin-2-yl-7H-dibenzothiophen-7-id-3-yl)silane
CID 155608718

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc2c(sc3cc4ccccc4cc32)c1-c1nc2cccc3c4ccccc4c4ccccc4c4ccccc4n1c23.
What is the InChIKey of 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?
The InChIKey is HHKZIHDFYIQMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N2S.C14H16NSi.Ir/c1-2-12-26-24-38-35(23-25(26)11-1)33-19-9-20-34(40(33)44-38)41-42-36-21-10-18-32-30-16-6-4-14-28(30)27-13-3-5-15-29(27)31-17-7-8-22-37(31)43(41)39(32)36;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-19,21-24H;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 994.31 g/mol, XLogP of 14.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176784321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).