CID 157448392

C170H156Ir5N12O7Pt-2 — CID 157448392

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1[c-]c(-c2ccc3cc(C)ccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.Cc1cc(C)c(-c2[c-]cccc2)nc1-c1[c-]cccc1.Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Cn1[c-][n+]2c3c(cccc31)C(C)(C)c1cccc3oc4cc[c-]c-2c4c13.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1/C=N/c1ccccc1/N=C/c1[c-]cccc1
InChIInChI=1S/C23H17N2O.C21H23N2.C20H14N2.C19H15N.C18H15N2.3C18H16N.3C5H8O2.5Ir.Pt/c1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22-16-18-11-5-2-6-12-18;1-14-13-15(2)19(17-11-7-4-8-12-17)20-18(14)16-9-5-3-6-10-16;1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;1-12-4-6-17-15(9-12)5-7-18(19-17)16-10-13(2)8-14(3)11-16;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;3*1-4(6)3-5(2)7;;;;;;/h4-8,10-12H,1-3H3;5-9,11-16H,1-4H3;1-9,11,13-16H;3-9,11,13H,1-2H3;3-11H,1-2H3;4-10H,1-3H3;4-9,11H,1-3H3;4-10H,1-3H3;3*3,6H,1-2H3;;;;;;/q2*-1;2*-2;4*-1;;;;;;;2*+3;+2/b;;21-15+,22-16+;;;;;;;;;;;;;;
InChIKeyKOTQLUOIPRWLSO-GIJNWRQRSA-N
MW3635.36 g/mol
LogP40.81
Rot. Bonds18

About CID 157448392

CID 157448392 (PubChem CID 157448392) has the molecular formula C170H156Ir5N12O7Pt-2 and a molecular weight of 3635.36 g/mol.

Molecular Properties

Compound NameCID 157448392
PubChem CID157448392
Molecular FormulaC170H156Ir5N12O7Pt-2
Molecular Weight3635.36 g/mol
Exact Mass3637.00
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1[c-]c(-c2ccc3cc(C)ccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.Cc1cc(C)c(-c2[c-]cccc2)nc1-c1[c-]cccc1.Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Cn1[c-][n+]2c3c(cccc31)C(C)(C)c1cccc3oc4cc[c-]c-2c4c13.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1/C=N/c1ccccc1/N=C/c1[c-]cccc1
InChIInChI=1S/C23H17N2O.C21H23N2.C20H14N2.C19H15N.C18H15N2.3C18H16N.3C5H8O2.5Ir.Pt/c1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22-16-18-11-5-2-6-12-18;1-14-13-15(2)19(17-11-7-4-8-12-17)20-18(14)16-9-5-3-6-10-16;1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;1-12-4-6-17-15(9-12)5-7-18(19-17)16-10-13(2)8-14(3)11-16;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;3*1-4(6)3-5(2)7;;;;;;/h4-8,10-12H,1-3H3;5-9,11-16H,1-4H3;1-9,11,13-16H;3-9,11,13H,1-2H3;3-11H,1-2H3;4-10H,1-3H3;4-9,11H,1-3H3;4-10H,1-3H3;3*3,6H,1-2H3;;;;;;/q2*-1;2*-2;4*-1;;;;;;;2*+3;+2/b;;21-15+,22-16+;;;;;;;;;;;;;;
InChIKeyKOTQLUOIPRWLSO-GIJNWRQRSA-N
XLogP40.81
TPSA253.73 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003635.36
LogP ≤ 540.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157448392?
The IUPAC name of CID 157448392 (CID 157448392) is not available.
What is the SMILES notation for CID 157448392?
The canonical SMILES for CID 157448392 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1[c-]c(-c2ccc3cc(C)ccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.Cc1cc(C)c(-c2[c-]cccc2)nc1-c1[c-]cccc1.Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Cn1[c-][n+]2c3c(cccc31)C(C)(C)c1cccc3oc4cc[c-]c-2c4c13.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1/C=N/c1ccccc1/N=C/c1[c-]cccc1.
What is the InChIKey of CID 157448392?
The InChIKey is KOTQLUOIPRWLSO-GIJNWRQRSA-N. The full InChI is InChI=1S/C23H17N2O.C21H23N2.C20H14N2.C19H15N.C18H15N2.3C18H16N.3C5H8O2.5Ir.Pt/c1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22-16-18-11-5-2-6-12-18;1-14-13-15(2)19(17-11-7-4-8-12-17)20-18(14)16-9-5-3-6-10-16;1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;1-12-4-6-17-15(9-12)5-7-18(19-17)16-10-13(2)8-14(3)11-16;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;3*1-4(6)3-5(2)7;;;;;;/h4-8,10-12H,1-3H3;5-9,11-16H,1-4H3;1-9,11,13-16H;3-9,11,13H,1-2H3;3-11H,1-2H3;4-10H,1-3H3;4-9,11H,1-3H3;4-10H,1-3H3;3*3,6H,1-2H3;;;;;;/q2*-1;2*-2;4*-1;;;;;;;2*+3;+2/b;;21-15+,22-16+;;;;;;;;;;;;;;.
What are the key properties of CID 157448392?
CID 157448392 has a molecular weight of 3635.36 g/mol, XLogP of 40.81, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157448392 is sourced from PubChem (CID 157448392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).