CID 159313673

C117H86BIr3N12O2S-2 — CID 159313673

IUPAC—

SMILESCC(=O)C=C(C)O.[Ir].[Ir].[Ir].[NH-]/C=C\C=C/[B]c1[c-]nccc1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1

InChIInChI=1S/C20H13N2.C20H15N2.C19H13N2.C17H10NS.C16H11N2.C11H8N.C9H8BN2.C5H8O2.3Ir/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;1-2-10-16-12(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;11-6-2-1-5-10-9-4-3-7-12-8-9;1-4(6)3-5(2)7;;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-7,9-11H;1-9H,10H2;1-6,8-9H;1-7,11H;3,6H,1-2H3;;;/q2*+1;2*-1;+1;-1;-2;;;;/b;;;;;;5-1-,6-2-;;;;

InChIKeyKNKCJLNQEGQDNR-XQODMSLUSA-N

MW2311.59 g/mol

LogP25.17

Rot. Bonds9

About CID 159313673

CID 159313673 (PubChem CID 159313673) has the molecular formula C117H86BIr3N12O2S-2 and a molecular weight of 2311.59 g/mol.

Molecular Properties

Compound Name	CID 159313673
PubChem CID	159313673
Molecular Formula	C117H86BIr3N12O2S-2
Molecular Weight	2311.59 g/mol
Exact Mass	2312.57
IUPAC Name	—
SMILES	CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[NH-]/C=C\C=C/[B]c1[c-]nccc1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1
InChI	InChI=1S/C20H13N2.C20H15N2.C19H13N2.C17H10NS.C16H11N2.C11H8N.C9H8BN2.C5H8O2.3Ir/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;1-2-10-16-12(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;11-6-2-1-5-10-9-4-3-7-12-8-9;1-4(6)3-5(2)7;;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-7,9-11H;1-9H,10H2;1-6,8-9H;1-7,11H;3,6H,1-2H3;;;/q2+1;2-1;+1;-1;-2;;;;/b;;;;;;5-1-,6-2-;;;;
InChIKey	KNKCJLNQEGQDNR-XQODMSLUSA-N
XLogP	25.17
TPSA	142.98 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	136
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2311.59
LogP ≤ 5	25.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159313673?

The IUPAC name of CID 159313673 (CID 159313673) is not available.

What is the SMILES notation for CID 159313673?

The canonical SMILES for CID 159313673 is CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[NH-]/C=C\C=C/[B]c1[c-]nccc1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.c1cc2c3c(c1)ccn1c4ccccc4[n+](c31)C2.c1ccc(-n2c3[n+](c4ccccc42)Cc2ccccc2-3)cc1.

What is the InChIKey of CID 159313673?

The InChIKey is KNKCJLNQEGQDNR-XQODMSLUSA-N. The full InChI is InChI=1S/C20H13N2.C20H15N2.C19H13N2.C17H10NS.C16H11N2.C11H8N.C9H8BN2.C5H8O2.3Ir/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;1-2-10-16-12(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;11-6-2-1-5-10-9-4-3-7-12-8-9;1-4(6)3-5(2)7;;;/h1-11H,12H2;1-13H,14H2;1-9,11-14H;1-7,9-11H;1-9H,10H2;1-6,8-9H;1-7,11H;3,6H,1-2H3;;;/q2*+1;2*-1;+1;-1;-2;;;;/b;;;;;;5-1-,6-2-;;;;.

What are the key properties of CID 159313673?

CID 159313673 has a molecular weight of 2311.59 g/mol, XLogP of 25.17, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159313673 is sourced from PubChem (CID 159313673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).