CID 159822312

Name: CID 159822312 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀₉H₁₄₉Ir₅N₂₆ — CID 159822312

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

IUPAC—

SMILESCN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.Cc1cccc(C)c1-c1cn2c3cc4cccnc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4ccncc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4cnccc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4ncccc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4nccnc4cc3c3ccc[c-]c3c2n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]

InChIInChI=1S/4C26H18N3.C25H17N4.5C16H12N2.5Ir/c1-16-7-5-8-17(2)25(16)23-15-29-24-13-18-9-6-12-27-22(18)14-21(24)19-10-3-4-11-20(19)26(29)28-23;1-16-7-5-8-17(2)25(16)23-15-29-24-14-22-18(9-6-12-27-22)13-21(24)19-10-3-4-11-20(19)26(29)28-23;1-16-6-5-7-17(2)25(16)23-15-29-24-13-18-10-11-27-14-19(18)12-22(24)20-8-3-4-9-21(20)26(29)28-23;1-16-6-5-7-17(2)25(16)23-15-29-24-13-19-14-27-11-10-18(19)12-22(24)20-8-3-4-9-21(20)26(29)28-23;1-15-6-5-7-16(2)24(15)22-14-29-23-13-21-20(26-10-11-27-21)12-19(23)17-8-3-4-9-18(17)25(29)28-22;5*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;;;/h2*3-10,12-15H,1-2H3;2*3-8,10-15H,1-2H3;3-8,10-14H,1-2H3;5*2-8,10-11H,1H3;;;;;/q5*-1;5*-2;5*+3

InChIKeyCOFPXCXDOBEUKK-UHFFFAOYSA-N

MW3985.76 g/mol

LogP47.43

Rot. Bonds5

About CID 159822312

CID 159822312 (PubChem CID 159822312) has the molecular formula C₂₀₉H₁₄₉Ir₅N₂₆ and a molecular weight of 3985.76 g/mol.

Molecular Properties

Compound Name	CID 159822312
PubChem CID	159822312
Molecular Formula	C₂₀₉H₁₄₉Ir₅N₂₆
Molecular Weight	3985.76 g/mol
Exact Mass	3987.06
IUPAC Name	—
SMILES	CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.Cc1cccc(C)c1-c1cn2c3cc4cccnc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4ccncc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4cnccc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4ncccc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4nccnc4cc3c3ccc[c-]c3c2n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChI	InChI=1S/4C26H18N3.C25H17N4.5C16H12N2.5Ir/c1-16-7-5-8-17(2)25(16)23-15-29-24-13-18-9-6-12-27-22(18)14-21(24)19-10-3-4-11-20(19)26(29)28-23;1-16-7-5-8-17(2)25(16)23-15-29-24-14-22-18(9-6-12-27-22)13-21(24)19-10-3-4-11-20(19)26(29)28-23;1-16-6-5-7-17(2)25(16)23-15-29-24-13-18-10-11-27-14-19(18)12-22(24)20-8-3-4-9-21(20)26(29)28-23;1-16-6-5-7-17(2)25(16)23-15-29-24-13-19-14-27-11-10-18(19)12-22(24)20-8-3-4-9-21(20)26(29)28-23;1-15-6-5-7-16(2)24(15)22-14-29-23-13-21-20(26-10-11-27-21)12-19(23)17-8-3-4-9-18(17)25(29)28-22;51-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;;;/h23-10,12-15H,1-2H3;23-8,10-15H,1-2H3;3-8,10-14H,1-2H3;52-8,10-11H,1H3;;;;;/q5-1;5-2;5*+3
InChIKey	COFPXCXDOBEUKK-UHFFFAOYSA-N
XLogP	47.43
TPSA	196.24 Å²
H-Bond Donors
H-Bond Acceptors	26
Rotatable Bonds	5
Heavy Atoms	240
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3985.76
LogP ≤ 5	47.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159822312?

The IUPAC name of CID 159822312 (CID 159822312) is not available.

What is the SMILES notation for CID 159822312?

The canonical SMILES for CID 159822312 is CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.Cc1cccc(C)c1-c1cn2c3cc4cccnc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4ccncc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4cnccc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4ncccc4cc3c3ccc[c-]c3c2n1.Cc1cccc(C)c1-c1cn2c3cc4nccnc4cc3c3ccc[c-]c3c2n1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].

What is the InChIKey of CID 159822312?

The InChIKey is COFPXCXDOBEUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C26H18N3.C25H17N4.5C16H12N2.5Ir/c1-16-7-5-8-17(2)25(16)23-15-29-24-13-18-9-6-12-27-22(18)14-21(24)19-10-3-4-11-20(19)26(29)28-23;1-16-7-5-8-17(2)25(16)23-15-29-24-14-22-18(9-6-12-27-22)13-21(24)19-10-3-4-11-20(19)26(29)28-23;1-16-6-5-7-17(2)25(16)23-15-29-24-13-18-10-11-27-14-19(18)12-22(24)20-8-3-4-9-21(20)26(29)28-23;1-16-6-5-7-17(2)25(16)23-15-29-24-13-19-14-27-11-10-18(19)12-22(24)20-8-3-4-9-21(20)26(29)28-23;1-15-6-5-7-16(2)24(15)22-14-29-23-13-21-20(26-10-11-27-21)12-19(23)17-8-3-4-9-18(17)25(29)28-22;5*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;;;/h2*3-10,12-15H,1-2H3;2*3-8,10-15H,1-2H3;3-8,10-14H,1-2H3;5*2-8,10-11H,1H3;;;;;/q5*-1;5*-2;5*+3.

What are the key properties of CID 159822312?

CID 159822312 has a molecular weight of 3985.76 g/mol, XLogP of 47.43, 5 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159822312 is sourced from PubChem (CID 159822312), 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 159822312 — identifiers, structure, computed properties (public domain)

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