CID 157286486

C136H101BIr2N13O2S2+2 — CID 157286486

IUPAC—
SMILESCC(=O)C=C(C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Ir].[Ir].[c-]1ccc2c(sc3ccccc32)c1-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
InChIInChI=1S/C20H13N2.C20H15N2.C19H13N2.C18H12NS.C17H10NS.C16H11N2.C11H8N.C10H11BN2.C5H8O2.2Ir/c1-2-9-16-14(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;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;1-4(6)3-5(2)7;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-10H,11H2;1-7,9-11H;1-9H,10H2;1-6,8-9H;1-8,12H,9H2;3,6H,1-2H3;;/q2*+1;-1;+1;-1;+1;-1;+1;;;/b;;;;;;;6-2-,7-3-;;;
InChIKeyYHAIAWPELJFWDV-RGUXNMMGSA-N
MW2408.77 g/mol
LogP28.14
Rot. Bonds6

About CID 157286486

CID 157286486 (PubChem CID 157286486) has the molecular formula C136H101BIr2N13O2S2+2 and a molecular weight of 2408.77 g/mol.

Molecular Properties

Compound NameCID 157286486
PubChem CID157286486
Molecular FormulaC136H101BIr2N13O2S2+2
Molecular Weight2408.77 g/mol
Exact Mass2408.70
IUPAC Name—
SMILESCC(=O)C=C(C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Ir].[Ir].[c-]1ccc2c(sc3ccccc32)c1-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
InChIInChI=1S/C20H13N2.C20H15N2.C19H13N2.C18H12NS.C17H10NS.C16H11N2.C11H8N.C10H11BN2.C5H8O2.2Ir/c1-2-9-16-14(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;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;1-4(6)3-5(2)7;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-10H,11H2;1-7,9-11H;1-9H,10H2;1-6,8-9H;1-8,12H,9H2;3,6H,1-2H3;;/q2*+1;-1;+1;-1;+1;-1;+1;;;/b;;;;;;;6-2-,7-3-;;;
InChIKeyYHAIAWPELJFWDV-RGUXNMMGSA-N
XLogP28.14
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002408.77
LogP ≤ 528.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157286486?
The IUPAC name of CID 157286486 (CID 157286486) is not available.
What is the SMILES notation for CID 157286486?
The canonical SMILES for CID 157286486 is CC(=O)C=C(C)O.[B]1/C=C\C=C/NC[n+]2ccccc21.[Ir].[Ir].[c-]1ccc2c(sc3ccccc32)c1-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.
What is the InChIKey of CID 157286486?
The InChIKey is YHAIAWPELJFWDV-RGUXNMMGSA-N. The full InChI is InChI=1S/C20H13N2.C20H15N2.C19H13N2.C18H12NS.C17H10NS.C16H11N2.C11H8N.C10H11BN2.C5H8O2.2Ir/c1-2-9-16-14(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;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;1-4(6)3-5(2)7;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-10H,11H2;1-7,9-11H;1-9H,10H2;1-6,8-9H;1-8,12H,9H2;3,6H,1-2H3;;/q2*+1;-1;+1;-1;+1;-1;+1;;;/b;;;;;;;6-2-,7-3-;;;.
What are the key properties of CID 157286486?
CID 157286486 has a molecular weight of 2408.77 g/mol, XLogP of 28.14, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157286486 is sourced from PubChem (CID 157286486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).