CID 162275020

C115H74B3Ir3N14-4 — CID 162275020

IUPAC—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir].[Ir].[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C25H15BN3.C15H9N2.C15H10N.C10H10N2.3Ir/c3*1-4-12-20-17(9-1)18-10-3-7-15-23(18)28-25-19-11-2-6-14-22(19)27-29(25)24-16-8-5-13-21(24)26(20)28;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h3*1-15H;1-6,8-10H;1-7,9-11H;2-5,7-9H,1H3;;;/q5*-1;-2;;;+3
InChIKeyXFMZCMRXKJYEGN-UHFFFAOYSA-N
MW2261.04 g/mol
LogP21.15
Rot. Bonds2

About CID 162275020

CID 162275020 (PubChem CID 162275020) has the molecular formula C115H74B3Ir3N14-4 and a molecular weight of 2261.04 g/mol.

Molecular Properties

Compound NameCID 162275020
PubChem CID162275020
Molecular FormulaC115H74B3Ir3N14-4
Molecular Weight2261.04 g/mol
Exact Mass2262.54
IUPAC Name—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir].[Ir].[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C25H15BN3.C15H9N2.C15H10N.C10H10N2.3Ir/c3*1-4-12-20-17(9-1)18-10-3-7-15-23(18)28-25-19-11-2-6-14-22(19)27-29(25)24-16-8-5-13-21(24)26(20)28;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h3*1-15H;1-6,8-10H;1-7,9-11H;2-5,7-9H,1H3;;;/q5*-1;-2;;;+3
InChIKeyXFMZCMRXKJYEGN-UHFFFAOYSA-N
XLogP21.15
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002261.04
LogP ≤ 521.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 162275020?
The IUPAC name of CID 162275020 (CID 162275020) is not available.
What is the SMILES notation for CID 162275020?
The canonical SMILES for CID 162275020 is CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir].[Ir].[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 162275020?
The InChIKey is XFMZCMRXKJYEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H15BN3.C15H9N2.C15H10N.C10H10N2.3Ir/c3*1-4-12-20-17(9-1)18-10-3-7-15-23(18)28-25-19-11-2-6-14-22(19)27-29(25)24-16-8-5-13-21(24)26(20)28;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h3*1-15H;1-6,8-10H;1-7,9-11H;2-5,7-9H,1H3;;;/q5*-1;-2;;;+3.
What are the key properties of CID 162275020?
CID 162275020 has a molecular weight of 2261.04 g/mol, XLogP of 21.15, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162275020 is sourced from PubChem (CID 162275020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).