CID 172504790

C45H35IrN4 — CID 172504790

IUPAC—
SMILESCCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3cc4ccccc4cc3n12.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3]
InChIInChI=1S/C29H23N2.C16H12N2.Ir/c1-3-19-12-9-13-20(4-2)28(19)27-18-30-29-24-15-8-7-14-23(24)25-16-21-10-5-6-11-22(21)17-26(25)31(27)29;1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;/h5-14,16-18H,3-4H2,1-2H3;2-8,10-11H,1H3;/q-1;-2;+3
InChIKeyZAZJPEUTYRAELZ-UHFFFAOYSA-N
MW824.02 g/mol
LogP10.72
Rot. Bonds3

About CID 172504790

CID 172504790 (PubChem CID 172504790) has the molecular formula C45H35IrN4 and a molecular weight of 824.02 g/mol.

Molecular Properties

Compound NameCID 172504790
PubChem CID172504790
Molecular FormulaC45H35IrN4
Molecular Weight824.02 g/mol
Exact Mass824.25
IUPAC Name—
SMILESCCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3cc4ccccc4cc3n12.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3]
InChIInChI=1S/C29H23N2.C16H12N2.Ir/c1-3-19-12-9-13-20(4-2)28(19)27-18-30-29-24-15-8-7-14-23(24)25-16-21-10-5-6-11-22(21)17-26(25)31(27)29;1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;/h5-14,16-18H,3-4H2,1-2H3;2-8,10-11H,1H3;/q-1;-2;+3
InChIKeyZAZJPEUTYRAELZ-UHFFFAOYSA-N
XLogP10.72
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.02
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 172504790?
The IUPAC name of CID 172504790 (CID 172504790) is not available.
What is the SMILES notation for CID 172504790?
The canonical SMILES for CID 172504790 is CCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3cc4ccccc4cc3n12.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].
What is the InChIKey of CID 172504790?
The InChIKey is ZAZJPEUTYRAELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2.C16H12N2.Ir/c1-3-19-12-9-13-20(4-2)28(19)27-18-30-29-24-15-8-7-14-23(24)25-16-21-10-5-6-11-22(21)17-26(25)31(27)29;1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;/h5-14,16-18H,3-4H2,1-2H3;2-8,10-11H,1H3;/q-1;-2;+3.
What are the key properties of CID 172504790?
CID 172504790 has a molecular weight of 824.02 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172504790 is sourced from PubChem (CID 172504790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).