CID 154588048

Name: CID 154588048 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₅H₃₅IrN₃S-2 — CID 154588048

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC—

SMILES[2H]C([2H])([2H])c1c[c-]c(C2=NC=C(C)C(C)C2)cc1.[2H]c1ccnc(-c2[c-]cccc3cncc(C4CCCC4)c3sc2)c1[2H].[Ir]

InChIInChI=1S/C21H19N2S.C14H16N.Ir/c1-2-8-16(7-1)19-14-22-13-17-9-3-4-10-18(15-24-21(17)19)20-11-5-6-12-23-20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-6,9,11-16H,1-2,7-8H2;4-6,9,11H,8H2,1-3H3;/q2*-1;/b9-3-,18-15+;;/i5D,11D;1D3;

InChIKeyDJXOQGBHVDMPLI-WRFOGBJNSA-N

MW727.00 g/mol

LogP9.47

Rot. Bonds4

About CID 154588048

CID 154588048 (PubChem CID 154588048) has the molecular formula C₃₅H₃₅IrN₃S-2 and a molecular weight of 727.00 g/mol.

Molecular Properties

Compound Name	CID 154588048
PubChem CID	154588048
Molecular Formula	C₃₅H₃₅IrN₃S-2
Molecular Weight	727.00 g/mol
Exact Mass	727.25
IUPAC Name	—
SMILES	[2H]C([2H])([2H])c1c[c-]c(C2=NC=C(C)C(C)C2)cc1.[2H]c1ccnc(-c2[c-]cccc3cncc(C4CCCC4)c3sc2)c1[2H].[Ir]
InChI	InChI=1S/C21H19N2S.C14H16N.Ir/c1-2-8-16(7-1)19-14-22-13-17-9-3-4-10-18(15-24-21(17)19)20-11-5-6-12-23-20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-6,9,11-16H,1-2,7-8H2;4-6,9,11H,8H2,1-3H3;/q2*-1;/b9-3-,18-15+;;/i5D,11D;1D3;
InChIKey	DJXOQGBHVDMPLI-WRFOGBJNSA-N
XLogP	9.47
TPSA	38.14 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.00
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 154588048?

The IUPAC name of CID 154588048 (CID 154588048) is not available.

What is the SMILES notation for CID 154588048?

The canonical SMILES for CID 154588048 is [2H]C([2H])([2H])c1c[c-]c(C2=NC=C(C)C(C)C2)cc1.[2H]c1ccnc(-c2[c-]cccc3cncc(C4CCCC4)c3sc2)c1[2H].[Ir].

What is the InChIKey of CID 154588048?

The InChIKey is DJXOQGBHVDMPLI-WRFOGBJNSA-N. The full InChI is InChI=1S/C21H19N2S.C14H16N.Ir/c1-2-8-16(7-1)19-14-22-13-17-9-3-4-10-18(15-24-21(17)19)20-11-5-6-12-23-20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-6,9,11-16H,1-2,7-8H2;4-6,9,11H,8H2,1-3H3;/q2*-1;/b9-3-,18-15+;;/i5D,11D;1D3;.

What are the key properties of CID 154588048?

CID 154588048 has a molecular weight of 727.00 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 154588048 is sourced from PubChem (CID 154588048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 154588048 — identifiers, structure, computed properties (public domain)

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