CID 155622043

C41H39IrN8P2-5 — CID 155622043

IUPAC—
SMILESCp1n[p+](Cc2ccccc2)[c-]c1-c1[c-]n(Cc2ccccc2)nn1.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1
InChIInChI=1S/C22H22N4.C19H17N4P2.Ir/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22;1-24-19(15-25(22-24)14-17-10-6-3-7-11-17)18-13-23(21-20-18)12-16-8-4-2-5-9-16;/h1-6,9,11,15-20H,7-8,13-14H2;2-11H,12,14H2,1H3;/q-4;-1;
InChIKeyHGMBOEREMWYMIT-UHFFFAOYSA-N
MW897.98 g/mol
LogP9.02
Rot. Bonds12

About CID 155622043

CID 155622043 (PubChem CID 155622043) has the molecular formula C41H39IrN8P2-5 and a molecular weight of 897.98 g/mol.

Molecular Properties

Compound NameCID 155622043
PubChem CID155622043
Molecular FormulaC41H39IrN8P2-5
Molecular Weight897.98 g/mol
Exact Mass898.24
IUPAC Name—
SMILESCp1n[p+](Cc2ccccc2)[c-]c1-c1[c-]n(Cc2ccccc2)nn1.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1
InChIInChI=1S/C22H22N4.C19H17N4P2.Ir/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22;1-24-19(15-25(22-24)14-17-10-6-3-7-11-17)18-13-23(21-20-18)12-16-8-4-2-5-9-16;/h1-6,9,11,15-20H,7-8,13-14H2;2-11H,12,14H2,1H3;/q-4;-1;
InChIKeyHGMBOEREMWYMIT-UHFFFAOYSA-N
XLogP9.02
TPSA56.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.98
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155622043?
The IUPAC name of CID 155622043 (CID 155622043) is not available.
What is the SMILES notation for CID 155622043?
The canonical SMILES for CID 155622043 is Cp1n[p+](Cc2ccccc2)[c-]c1-c1[c-]n(Cc2ccccc2)nn1.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1.
What is the InChIKey of CID 155622043?
The InChIKey is HGMBOEREMWYMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4.C19H17N4P2.Ir/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22;1-24-19(15-25(22-24)14-17-10-6-3-7-11-17)18-13-23(21-20-18)12-16-8-4-2-5-9-16;/h1-6,9,11,15-20H,7-8,13-14H2;2-11H,12,14H2,1H3;/q-4;-1;.
What are the key properties of CID 155622043?
CID 155622043 has a molecular weight of 897.98 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155622043 is sourced from PubChem (CID 155622043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).