CID 159822312

C209H149Ir5N26 — CID 159822312

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 NameCID 159822312
PubChem CID159822312
Molecular FormulaC209H149Ir5N26
Molecular Weight3985.76 g/mol
Exact Mass3987.06
IUPAC Name—
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
XLogP47.43
TPSA196.24 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds5
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003985.76
LogP ≤ 547.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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'}

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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).