Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium

Name: Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₅₁H₃₉N₉Ru — CID 20805485

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

IUPACtris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium

SMILESCn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.[Ru]

InChIInChI=1S/3C17H13N3.Ru/c3*1-20-16-9-5-4-8-14(16)19-17(20)15-10-12-6-2-3-7-13(12)11-18-15;/h3*2-11H,1H3;

InChIKeyUTUFTCFEPGHMTG-UHFFFAOYSA-N

MW879.01 g/mol

LogP11.36

Rot. Bonds3

About Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium

Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium (PubChem CID 20805485) has the molecular formula C₅₁H₃₉N₉Ru and a molecular weight of 879.01 g/mol. Its IUPAC name is tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium.

Molecular Properties

Compound Name	Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium
PubChem CID	20805485
Molecular Formula	C₅₁H₃₉N₉Ru
Molecular Weight	879.01 g/mol
Exact Mass	879.24
IUPAC Name	tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium
SMILES	Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.[Ru]
InChI	InChI=1S/3C17H13N3.Ru/c31-20-16-9-5-4-8-14(16)19-17(20)15-10-12-6-2-3-7-13(12)11-18-15;/h32-11H,1H3;
InChIKey	UTUFTCFEPGHMTG-UHFFFAOYSA-N
XLogP	11.36
TPSA	92.13 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	3
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.01
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium?

The IUPAC name of Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium (CID 20805485) is tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium.

What is the SMILES notation for Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium?

The canonical SMILES for Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium is Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.Cn1c(-c2cc3ccccc3cn2)nc2ccccc21.[Ru].

What is the InChIKey of Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium?

The InChIKey is UTUFTCFEPGHMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H13N3.Ru/c3*1-20-16-9-5-4-8-14(16)19-17(20)15-10-12-6-2-3-7-13(12)11-18-15;/h3*2-11H,1H3;.

What are the key properties of Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium?

Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium has a molecular weight of 879.01 g/mol, XLogP of 11.36, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tris(3-(1-methylbenzimidazol-2-yl)isoquinoline);ruthenium is sourced from PubChem (CID 20805485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 20805485 — identifiers, structure, computed properties (public domain)

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