CID 155622095

C51H47IrN10-5 — CID 155622095

IUPAC—
SMILESCC(C)n1n[n+](Cc2ccccc2)[c-]c1-c1[c-]n(Cc2ccccc2)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C30H26N4.C21H21N6.Ir/c1-3-13-25(14-4-1)33-23-31(27-17-7-9-19-29(27)33)21-11-12-22-32-24-34(26-15-5-2-6-16-26)30-20-10-8-18-28(30)32;1-17(2)27-21(16-26(24-27)14-19-11-7-4-8-12-19)20-15-25(23-22-20)13-18-9-5-3-6-10-18;/h1-10,13,15,17-20,23-24H,11-12,21-22H2;3-12,17H,13-14H2,1-2H3;/q-4;-1;
InChIKeyHUVWPONHVNUQNB-UHFFFAOYSA-N
MW992.22 g/mol
LogP9.63
Rot. Bonds13

About CID 155622095

CID 155622095 (PubChem CID 155622095) has the molecular formula C51H47IrN10-5 and a molecular weight of 992.22 g/mol.

Molecular Properties

Compound NameCID 155622095
PubChem CID155622095
Molecular FormulaC51H47IrN10-5
Molecular Weight992.22 g/mol
Exact Mass992.36
IUPAC Name—
SMILESCC(C)n1n[n+](Cc2ccccc2)[c-]c1-c1[c-]n(Cc2ccccc2)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C30H26N4.C21H21N6.Ir/c1-3-13-25(14-4-1)33-23-31(27-17-7-9-19-29(27)33)21-11-12-22-32-24-34(26-15-5-2-6-16-26)30-20-10-8-18-28(30)32;1-17(2)27-21(16-26(24-27)14-19-11-7-4-8-12-19)20-15-25(23-22-20)13-18-9-5-3-6-10-18;/h1-10,13,15,17-20,23-24H,11-12,21-22H2;3-12,17H,13-14H2,1-2H3;/q-4;-1;
InChIKeyHUVWPONHVNUQNB-UHFFFAOYSA-N
XLogP9.63
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.22
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155622095?
The IUPAC name of CID 155622095 (CID 155622095) is not available.
What is the SMILES notation for CID 155622095?
The canonical SMILES for CID 155622095 is CC(C)n1n[n+](Cc2ccccc2)[c-]c1-c1[c-]n(Cc2ccccc2)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3ccccc32)c2ccccc21.
What is the InChIKey of CID 155622095?
The InChIKey is HUVWPONHVNUQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4.C21H21N6.Ir/c1-3-13-25(14-4-1)33-23-31(27-17-7-9-19-29(27)33)21-11-12-22-32-24-34(26-15-5-2-6-16-26)30-20-10-8-18-28(30)32;1-17(2)27-21(16-26(24-27)14-19-11-7-4-8-12-19)20-15-25(23-22-20)13-18-9-5-3-6-10-18;/h1-10,13,15,17-20,23-24H,11-12,21-22H2;3-12,17H,13-14H2,1-2H3;/q-4;-1;.
What are the key properties of CID 155622095?
CID 155622095 has a molecular weight of 992.22 g/mol, XLogP of 9.63, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155622095 is sourced from PubChem (CID 155622095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).