CID 157387694

C201H159BCuIr2N18O5P2PtS2+2 — CID 157387694

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC(=O)C=C(C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Cu+].[H]/N=C(/N=C(/[NH-])c1ccccn1)c1ccccc1.[Ir].[Ir].[Pt].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1cc[n+]2c(c1)-c1c(ccc3c1sc1ccccc13)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(Pc2ccccc2Oc2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1.c1ccccc1
InChIInChI=1S/C30H24OP2.C20H13N2.C20H15N2.C19H13N2.C18H12NS.C17H10NS.C16H11N2.C13H11N4.2C11H8N.C10H11BN2.C6H6.2C5H8O2.Cu.2Ir.Pt/c1-4-14-24(15-5-1)32-29-22-12-10-20-27(29)31-28-21-11-13-23-30(28)33(25-16-6-2-7-17-25)26-18-8-3-9-19-26;1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-7-16-13(5-1)14-9-8-12-11-19-10-4-3-6-15(19)17(12)18(14)20-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;14-12(10-6-2-1-3-7-10)17-13(15)11-8-4-5-9-16-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-8-13-9-12-7-3-2-6-11-10(13)5-1;1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;;;;/h1-23,32H;1-11H,12H2;1-13H,14H2;1-9,11-14H;1-10H,11H2;1-7,9-11H;1-9H,10H2;1-9H,(H2-,14,15,17);2*1-6,8-9H;1-8,12H,9H2;1-6H;2*3,6H,1-2H3;;;;/q;2*+1;-1;+1;-1;+1;3*-1;+1;;;;+1;;;/p+1/b;;;;;;;;;;6-2-,7-3-;;4-3-;;;;;
InChIKeyWKNQIJYDWWKZGB-LVJBOWTHSA-O
MW3686.56 g/mol
LogP41.91
Rot. Bonds17

About CID 157387694

CID 157387694 (PubChem CID 157387694) has the molecular formula C201H159BCuIr2N18O5P2PtS2+2 and a molecular weight of 3686.56 g/mol.

Molecular Properties

Compound NameCID 157387694
PubChem CID157387694
Molecular FormulaC201H159BCuIr2N18O5P2PtS2+2
Molecular Weight3686.56 g/mol
Exact Mass3684.99
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC(=O)C=C(C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Cu+].[H]/N=C(/N=C(/[NH-])c1ccccn1)c1ccccc1.[Ir].[Ir].[Pt].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1cc[n+]2c(c1)-c1c(ccc3c1sc1ccccc13)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(Pc2ccccc2Oc2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1.c1ccccc1
InChIInChI=1S/C30H24OP2.C20H13N2.C20H15N2.C19H13N2.C18H12NS.C17H10NS.C16H11N2.C13H11N4.2C11H8N.C10H11BN2.C6H6.2C5H8O2.Cu.2Ir.Pt/c1-4-14-24(15-5-1)32-29-22-12-10-20-27(29)31-28-21-11-13-23-30(28)33(25-16-6-2-7-17-25)26-18-8-3-9-19-26;1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-7-16-13(5-1)14-9-8-12-11-19-10-4-3-6-15(19)17(12)18(14)20-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;14-12(10-6-2-1-3-7-10)17-13(15)11-8-4-5-9-16-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-8-13-9-12-7-3-2-6-11-10(13)5-1;1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;;;;/h1-23,32H;1-11H,12H2;1-13H,14H2;1-9,11-14H;1-10H,11H2;1-7,9-11H;1-9H,10H2;1-9H,(H2-,14,15,17);2*1-6,8-9H;1-8,12H,9H2;1-6H;2*3,6H,1-2H3;;;;/q;2*+1;-1;+1;-1;+1;3*-1;+1;;;;+1;;;/p+1/b;;;;;;;;;;6-2-,7-3-;;4-3-;;;;;
InChIKeyWKNQIJYDWWKZGB-LVJBOWTHSA-O
XLogP41.91
TPSA258.40 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003686.56
LogP ≤ 541.91
H-Bond Donors ≤ 54
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157387694?
The IUPAC name of CID 157387694 (CID 157387694) is not available.
What is the SMILES notation for CID 157387694?
The canonical SMILES for CID 157387694 is CC(=O)/C=C(/C)O.CC(=O)C=C(C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Cu+].[H]/N=C(/N=C(/[NH-])c1ccccn1)c1ccccc1.[Ir].[Ir].[Pt].[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1cc[n+]2c(c1)-c1c(ccc3c1sc1ccccc13)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.c1ccc(Pc2ccccc2Oc2ccccc2[PH+](c2ccccc2)c2ccccc2)cc1.c1ccccc1.
What is the InChIKey of CID 157387694?
The InChIKey is WKNQIJYDWWKZGB-LVJBOWTHSA-O. The full InChI is InChI=1S/C30H24OP2.C20H13N2.C20H15N2.C19H13N2.C18H12NS.C17H10NS.C16H11N2.C13H11N4.2C11H8N.C10H11BN2.C6H6.2C5H8O2.Cu.2Ir.Pt/c1-4-14-24(15-5-1)32-29-22-12-10-20-27(29)31-28-21-11-13-23-30(28)33(25-16-6-2-7-17-25)26-18-8-3-9-19-26;1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-16(10-3-1)22-19-13-7-6-12-18(19)21-14-15-8-4-5-11-17(15)20(21)22;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-7-16-13(5-1)14-9-8-12-11-19-10-4-3-6-15(19)17(12)18(14)20-16;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-14-13(6-1)17-9-8-11-4-3-5-12-10-18(14)16(17)15(11)12;14-12(10-6-2-1-3-7-10)17-13(15)11-8-4-5-9-16-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-8-13-9-12-7-3-2-6-11-10(13)5-1;1-2-4-6-5-3-1;2*1-4(6)3-5(2)7;;;;/h1-23,32H;1-11H,12H2;1-13H,14H2;1-9,11-14H;1-10H,11H2;1-7,9-11H;1-9H,10H2;1-9H,(H2-,14,15,17);2*1-6,8-9H;1-8,12H,9H2;1-6H;2*3,6H,1-2H3;;;;/q;2*+1;-1;+1;-1;+1;3*-1;+1;;;;+1;;;/p+1/b;;;;;;;;;;6-2-,7-3-;;4-3-;;;;;.
What are the key properties of CID 157387694?
CID 157387694 has a molecular weight of 3686.56 g/mol, XLogP of 41.91, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157387694 is sourced from PubChem (CID 157387694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).