CID 153299186

C43H35IrN4 — CID 153299186

IUPAC—
SMILESCCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3cc4cc5ccccc5cc4cc3n12.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3]
InChIInChI=1S/C33H25N2.C10H10N2.Ir/c1-3-21-12-9-13-22(4-2)32(21)31-20-34-33-28-15-8-7-14-27(28)29-18-25-16-23-10-5-6-11-24(23)17-26(25)19-30(29)35(31)33;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h5-14,16-20H,3-4H2,1-2H3;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyZITOXGGGVPWKDT-UHFFFAOYSA-N
MW800.00 g/mol
LogP10.37
Rot. Bonds4

About CID 153299186

CID 153299186 (PubChem CID 153299186) has the molecular formula C43H35IrN4 and a molecular weight of 800.00 g/mol.

Molecular Properties

Compound NameCID 153299186
PubChem CID153299186
Molecular FormulaC43H35IrN4
Molecular Weight800.00 g/mol
Exact Mass800.25
IUPAC Name—
SMILESCCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3cc4cc5ccccc5cc4cc3n12.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3]
InChIInChI=1S/C33H25N2.C10H10N2.Ir/c1-3-21-12-9-13-22(4-2)32(21)31-20-34-33-28-15-8-7-14-27(28)29-18-25-16-23-10-5-6-11-24(23)17-26(25)19-30(29)35(31)33;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h5-14,16-20H,3-4H2,1-2H3;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyZITOXGGGVPWKDT-UHFFFAOYSA-N
XLogP10.37
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.00
LogP ≤ 510.37
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 153299186?
The IUPAC name of CID 153299186 (CID 153299186) is not available.
What is the SMILES notation for CID 153299186?
The canonical SMILES for CID 153299186 is CCc1cccc(CC)c1-c1cnc2c3[c-]cccc3c3cc4cc5ccccc5cc4cc3n12.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].
What is the InChIKey of CID 153299186?
The InChIKey is ZITOXGGGVPWKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N2.C10H10N2.Ir/c1-3-21-12-9-13-22(4-2)32(21)31-20-34-33-28-15-8-7-14-27(28)29-18-25-16-23-10-5-6-11-24(23)17-26(25)19-30(29)35(31)33;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h5-14,16-20H,3-4H2,1-2H3;2-5,7-9H,1H3;/q-1;-2;+3.
What are the key properties of CID 153299186?
CID 153299186 has a molecular weight of 800.00 g/mol, XLogP of 10.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153299186 is sourced from PubChem (CID 153299186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).