CID 158283862

C91H63Ir3N16 — CID 158283862

IUPAC—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[c-]1c2ccccc2n2c1c1ncccc1c1cnc3ccccc3c12.[c-]1c2ccccc2n2c1c1ncccc1c1cncnc12.[c-]1c2ccccc2n2c1c1ncccc1c1nc3ccccc3cc12
InChIInChI=1S/2C22H12N3.C17H9N4.3C10H10N2.3Ir/c1-4-10-19-14(6-1)12-20-21-15(8-5-11-23-21)17-13-24-18-9-3-2-7-16(18)22(17)25(19)20;1-3-9-17-14(6-1)12-20-22(24-17)16-8-5-11-23-21(16)19-13-15-7-2-4-10-18(15)25(19)20;1-2-6-14-11(4-1)8-15-16-12(5-3-7-19-16)13-9-18-10-20-17(13)21(14)15;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h1-11,13H;1-12H;1-7,9-10H;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3
InChIKeyZHOHXUDEYPULGX-UHFFFAOYSA-N
MW1957.27 g/mol
LogP19.15
Rot. Bonds3

About CID 158283862

CID 158283862 (PubChem CID 158283862) has the molecular formula C91H63Ir3N16 and a molecular weight of 1957.27 g/mol.

Molecular Properties

Compound NameCID 158283862
PubChem CID158283862
Molecular FormulaC91H63Ir3N16
Molecular Weight1957.27 g/mol
Exact Mass1958.43
IUPAC Name—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[c-]1c2ccccc2n2c1c1ncccc1c1cnc3ccccc3c12.[c-]1c2ccccc2n2c1c1ncccc1c1cncnc12.[c-]1c2ccccc2n2c1c1ncccc1c1nc3ccccc3cc12
InChIInChI=1S/2C22H12N3.C17H9N4.3C10H10N2.3Ir/c1-4-10-19-14(6-1)12-20-21-15(8-5-11-23-21)17-13-24-18-9-3-2-7-16(18)22(17)25(19)20;1-3-9-17-14(6-1)12-20-22(24-17)16-8-5-11-23-21(16)19-13-15-7-2-4-10-18(15)25(19)20;1-2-6-14-11(4-1)8-15-16-12(5-3-7-19-16)13-9-18-10-20-17(13)21(14)15;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h1-11,13H;1-12H;1-7,9-10H;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3
InChIKeyZHOHXUDEYPULGX-UHFFFAOYSA-N
XLogP19.15
TPSA122.90 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001957.27
LogP ≤ 519.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 158283862?
The IUPAC name of CID 158283862 (CID 158283862) is not available.
What is the SMILES notation for CID 158283862?
The canonical SMILES for CID 158283862 is CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[c-]1c2ccccc2n2c1c1ncccc1c1cnc3ccccc3c12.[c-]1c2ccccc2n2c1c1ncccc1c1cncnc12.[c-]1c2ccccc2n2c1c1ncccc1c1nc3ccccc3cc12.
What is the InChIKey of CID 158283862?
The InChIKey is ZHOHXUDEYPULGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H12N3.C17H9N4.3C10H10N2.3Ir/c1-4-10-19-14(6-1)12-20-21-15(8-5-11-23-21)17-13-24-18-9-3-2-7-16(18)22(17)25(19)20;1-3-9-17-14(6-1)12-20-22(24-17)16-8-5-11-23-21(16)19-13-15-7-2-4-10-18(15)25(19)20;1-2-6-14-11(4-1)8-15-16-12(5-3-7-19-16)13-9-18-10-20-17(13)21(14)15;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h1-11,13H;1-12H;1-7,9-10H;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3.
What are the key properties of CID 158283862?
CID 158283862 has a molecular weight of 1957.27 g/mol, XLogP of 19.15, 3 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158283862 is sourced from PubChem (CID 158283862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).