CID 154600685

C35H28IrN3O3- — CID 154600685

IUPAC—
SMILESCn1ccnc1-c1[c-]cc2oc3c4ccccc4c4ccccc4c3c2c1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir]
InChIInChI=1S/C24H15N2O.C11H13NO2.Ir/c1-26-13-12-25-24(26)15-10-11-21-20(14-15)22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23(22)27-21;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h2-9,11-14H,1H3;5-8H,1-4H2,(H,13,14);/q-1;;
InChIKeyQZTQBLKHOXPYJR-UHFFFAOYSA-N
MW730.84 g/mol
LogP8.53
Rot. Bonds3

About CID 154600685

CID 154600685 (PubChem CID 154600685) has the molecular formula C35H28IrN3O3- and a molecular weight of 730.84 g/mol.

Molecular Properties

Compound NameCID 154600685
PubChem CID154600685
Molecular FormulaC35H28IrN3O3-
Molecular Weight730.84 g/mol
Exact Mass731.18
IUPAC Name—
SMILESCn1ccnc1-c1[c-]cc2oc3c4ccccc4c4ccccc4c3c2c1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir]
InChIInChI=1S/C24H15N2O.C11H13NO2.Ir/c1-26-13-12-25-24(26)15-10-11-21-20(14-15)22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23(22)27-21;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h2-9,11-14H,1H3;5-8H,1-4H2,(H,13,14);/q-1;;
InChIKeyQZTQBLKHOXPYJR-UHFFFAOYSA-N
XLogP8.53
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.84
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 154600685?
The IUPAC name of CID 154600685 (CID 154600685) is not available.
What is the SMILES notation for CID 154600685?
The canonical SMILES for CID 154600685 is Cn1ccnc1-c1[c-]cc2oc3c4ccccc4c4ccccc4c3c2c1.O=C(O)c1ccc(C2CCCC2)cn1.[Ir].
What is the InChIKey of CID 154600685?
The InChIKey is QZTQBLKHOXPYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N2O.C11H13NO2.Ir/c1-26-13-12-25-24(26)15-10-11-21-20(14-15)22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)23(22)27-21;13-11(14)10-6-5-9(7-12-10)8-3-1-2-4-8;/h2-9,11-14H,1H3;5-8H,1-4H2,(H,13,14);/q-1;;.
What are the key properties of CID 154600685?
CID 154600685 has a molecular weight of 730.84 g/mol, XLogP of 8.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154600685 is sourced from PubChem (CID 154600685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).