CID 158037622

C217H222Ir4N8O8S2-8 — CID 158037622

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4c5ccccc5oc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4c5ccccc5oc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C33H26NO2.2C32H26NO2S.3C22H30N.C21H28N.4Ir/c2*1-19-18-34-27(16-21(19)17-33(2,3)4)26-10-7-9-23-25-15-13-20-12-14-24-22-8-5-6-11-28(22)35-31(24)29(20)32(25)36-30(23)26;2*1-17-13-23-20-10-8-11-21(24-14-19(15-32(3,4)5)18(2)16-33-24)28(20)35-29(23)26-27(17)34-30-22-9-6-7-12-25(22)36-31(26)30;3*1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;;;;/h2*5-9,11-16,18H,17H2,1-4H3;2*6-10,12-14,16H,15H2,1-5H3;3*8-10,12,15H,13-14H2,1-7H3;7-10,12,15H,13-14H2,1-6H3;;;;/q8*-1;;;;/i2*1D3,17D2;2*1D3,2D3,15D2;3*1D3,13D2,14D2;13D2,14D2;;;;
InChIKeyMEUAMTYIBZBWKE-FAJWGGIBSA-N
MW3954.52 g/mol
LogP62.15
Rot. Bonds29

About CID 158037622

CID 158037622 (PubChem CID 158037622) has the molecular formula C217H222Ir4N8O8S2-8 and a molecular weight of 3954.52 g/mol.

Molecular Properties

Compound NameCID 158037622
PubChem CID158037622
Molecular FormulaC217H222Ir4N8O8S2-8
Molecular Weight3954.52 g/mol
Exact Mass3954.84
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4c5ccccc5oc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4c5ccccc5oc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C33H26NO2.2C32H26NO2S.3C22H30N.C21H28N.4Ir/c2*1-19-18-34-27(16-21(19)17-33(2,3)4)26-10-7-9-23-25-15-13-20-12-14-24-22-8-5-6-11-28(22)35-31(24)29(20)32(25)36-30(23)26;2*1-17-13-23-20-10-8-11-21(24-14-19(15-32(3,4)5)18(2)16-33-24)28(20)35-29(23)26-27(17)34-30-22-9-6-7-12-25(22)36-31(26)30;3*1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;;;;/h2*5-9,11-16,18H,17H2,1-4H3;2*6-10,12-14,16H,15H2,1-5H3;3*8-10,12,15H,13-14H2,1-7H3;7-10,12,15H,13-14H2,1-6H3;;;;/q8*-1;;;;/i2*1D3,17D2;2*1D3,2D3,15D2;3*1D3,13D2,14D2;13D2,14D2;;;;
InChIKeyMEUAMTYIBZBWKE-FAJWGGIBSA-N
XLogP62.15
TPSA208.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003954.52
LogP ≤ 562.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of CID 158037622?
The IUPAC name of CID 158037622 (CID 158037622) is not available.
What is the SMILES notation for CID 158037622?
The canonical SMILES for CID 158037622 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4c5ccccc5oc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4c5ccccc5oc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158037622?
The InChIKey is MEUAMTYIBZBWKE-FAJWGGIBSA-N. The full InChI is InChI=1S/2C33H26NO2.2C32H26NO2S.3C22H30N.C21H28N.4Ir/c2*1-19-18-34-27(16-21(19)17-33(2,3)4)26-10-7-9-23-25-15-13-20-12-14-24-22-8-5-6-11-28(22)35-31(24)29(20)32(25)36-30(23)26;2*1-17-13-23-20-10-8-11-21(24-14-19(15-32(3,4)5)18(2)16-33-24)28(20)35-29(23)26-27(17)34-30-22-9-6-7-12-25(22)36-31(26)30;3*1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;;;;/h2*5-9,11-16,18H,17H2,1-4H3;2*6-10,12-14,16H,15H2,1-5H3;3*8-10,12,15H,13-14H2,1-7H3;7-10,12,15H,13-14H2,1-6H3;;;;/q8*-1;;;;/i2*1D3,17D2;2*1D3,2D3,15D2;3*1D3,13D2,14D2;13D2,14D2;;;;.
What are the key properties of CID 158037622?
CID 158037622 has a molecular weight of 3954.52 g/mol, XLogP of 62.15, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158037622 is sourced from PubChem (CID 158037622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).