CID 158383508

C123H132F3Ir2N6O7SSi2-3 — CID 158383508

IUPAC—
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[Ir]
InChIInChI=1S/C43H40N2O.C43H39N2O.2C17H22NSi.CHF3O3S.2CH4O.2Ir/c2*1-25(2)33-22-29(43(5,6)7)23-34(26(3)4)40(33)45-38-18-11-10-17-37(38)44-42(45)32-16-12-15-31-36-21-28-20-19-27-13-8-9-14-30(27)35(28)24-39(36)46-41(31)32;2*1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;2-1(3,4)8(5,6)7;2*1-2;;/h8-26H,1-7H3;8-15,17-26H,1-7H3;2*6-9,11-13H,1-5H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i;;2*13D;;;;;
InChIKeyJATCOQWZKSMIBF-WSIYRAEBSA-N
MW2338.12 g/mol
LogP32.73
Rot. Bonds14

About CID 158383508

CID 158383508 (PubChem CID 158383508) has the molecular formula C123H132F3Ir2N6O7SSi2-3 and a molecular weight of 2338.12 g/mol.

Molecular Properties

Compound NameCID 158383508
PubChem CID158383508
Molecular FormulaC123H132F3Ir2N6O7SSi2-3
Molecular Weight2338.12 g/mol
Exact Mass2337.88
IUPAC Name—
SMILESCC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[Ir]
InChIInChI=1S/C43H40N2O.C43H39N2O.2C17H22NSi.CHF3O3S.2CH4O.2Ir/c2*1-25(2)33-22-29(43(5,6)7)23-34(26(3)4)40(33)45-38-18-11-10-17-37(38)44-42(45)32-16-12-15-31-36-21-28-20-19-27-13-8-9-14-30(27)35(28)24-39(36)46-41(31)32;2*1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;2-1(3,4)8(5,6)7;2*1-2;;/h8-26H,1-7H3;8-15,17-26H,1-7H3;2*6-9,11-13H,1-5H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i;;2*13D;;;;;
InChIKeyJATCOQWZKSMIBF-WSIYRAEBSA-N
XLogP32.73
TPSA182.53 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.12
LogP ≤ 532.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158383508?
The IUPAC name of CID 158383508 (CID 158383508) is not available.
What is the SMILES notation for CID 158383508?
The canonical SMILES for CID 158383508 is CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[Ir].
What is the InChIKey of CID 158383508?
The InChIKey is JATCOQWZKSMIBF-WSIYRAEBSA-N. The full InChI is InChI=1S/C43H40N2O.C43H39N2O.2C17H22NSi.CHF3O3S.2CH4O.2Ir/c2*1-25(2)33-22-29(43(5,6)7)23-34(26(3)4)40(33)45-38-18-11-10-17-37(38)44-42(45)32-16-12-15-31-36-21-28-20-19-27-13-8-9-14-30(27)35(28)24-39(36)46-41(31)32;2*1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;2-1(3,4)8(5,6)7;2*1-2;;/h8-26H,1-7H3;8-15,17-26H,1-7H3;2*6-9,11-13H,1-5H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i;;2*13D;;;;;.
What are the key properties of CID 158383508?
CID 158383508 has a molecular weight of 2338.12 g/mol, XLogP of 32.73, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158383508 is sourced from PubChem (CID 158383508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).