CID 59359015

C30H18IrN3OS- — CID 59359015

IUPAC—
SMILESCc1cnc2c3[c-]oc(-c4ccccc4)c3c3cc(-n4c5ccccc5c5ccccc54)sc3n12.[Ir]
InChIInChI=1S/C30H18N3OS.Ir/c1-18-16-31-29-23-17-34-28(19-9-3-2-4-10-19)27(23)22-15-26(35-30(22)32(18)29)33-24-13-7-5-11-20(24)21-12-6-8-14-25(21)33;/h2-16H,1H3;/q-1;
InChIKeyHQMRXNCPHISPLF-UHFFFAOYSA-N
MW660.78 g/mol
LogP8.17
Rot. Bonds2

About CID 59359015

CID 59359015 (PubChem CID 59359015) has the molecular formula C30H18IrN3OS- and a molecular weight of 660.78 g/mol.

Molecular Properties

Compound NameCID 59359015
PubChem CID59359015
Molecular FormulaC30H18IrN3OS-
Molecular Weight660.78 g/mol
Exact Mass661.08
IUPAC Name—
SMILESCc1cnc2c3[c-]oc(-c4ccccc4)c3c3cc(-n4c5ccccc5c5ccccc54)sc3n12.[Ir]
InChIInChI=1S/C30H18N3OS.Ir/c1-18-16-31-29-23-17-34-28(19-9-3-2-4-10-19)27(23)22-15-26(35-30(22)32(18)29)33-24-13-7-5-11-20(24)21-12-6-8-14-25(21)33;/h2-16H,1H3;/q-1;
InChIKeyHQMRXNCPHISPLF-UHFFFAOYSA-N
XLogP8.17
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59359015?
The IUPAC name of CID 59359015 (CID 59359015) is not available.
What is the SMILES notation for CID 59359015?
The canonical SMILES for CID 59359015 is Cc1cnc2c3[c-]oc(-c4ccccc4)c3c3cc(-n4c5ccccc5c5ccccc54)sc3n12.[Ir].
What is the InChIKey of CID 59359015?
The InChIKey is HQMRXNCPHISPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N3OS.Ir/c1-18-16-31-29-23-17-34-28(19-9-3-2-4-10-19)27(23)22-15-26(35-30(22)32(18)29)33-24-13-7-5-11-20(24)21-12-6-8-14-25(21)33;/h2-16H,1H3;/q-1;.
What are the key properties of CID 59359015?
CID 59359015 has a molecular weight of 660.78 g/mol, XLogP of 8.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359015 is sourced from PubChem (CID 59359015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).