CID 59358317

C34H18IrN5O2S- — CID 59358317

IUPAC—
SMILESCc1nc2c(o1)c1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnn1c1[c-]nsc21.[Ir]
InChIInChI=1S/C34H18N5O2S.Ir/c1-18-37-31-33(40-18)32-25(16-35-39(32)28-17-36-42-34(28)31)19-10-12-27-23(14-19)21-6-2-4-8-26(21)38(27)20-11-13-30-24(15-20)22-7-3-5-9-29(22)41-30;/h2-16H,1H3;/q-1;
InChIKeyNDQYWWWSPRUCHI-UHFFFAOYSA-N
MW752.84 g/mol
LogP8.85
Rot. Bonds2

About CID 59358317

CID 59358317 (PubChem CID 59358317) has the molecular formula C34H18IrN5O2S- and a molecular weight of 752.84 g/mol.

Molecular Properties

Compound NameCID 59358317
PubChem CID59358317
Molecular FormulaC34H18IrN5O2S-
Molecular Weight752.84 g/mol
Exact Mass753.08
IUPAC Name—
SMILESCc1nc2c(o1)c1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnn1c1[c-]nsc21.[Ir]
InChIInChI=1S/C34H18N5O2S.Ir/c1-18-37-31-33(40-18)32-25(16-35-39(32)28-17-36-42-34(28)31)19-10-12-27-23(14-19)21-6-2-4-8-26(21)38(27)20-11-13-30-24(15-20)22-7-3-5-9-29(22)41-30;/h2-16H,1H3;/q-1;
InChIKeyNDQYWWWSPRUCHI-UHFFFAOYSA-N
XLogP8.85
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.84
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 59358317?
The IUPAC name of CID 59358317 (CID 59358317) is not available.
What is the SMILES notation for CID 59358317?
The canonical SMILES for CID 59358317 is Cc1nc2c(o1)c1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnn1c1[c-]nsc21.[Ir].
What is the InChIKey of CID 59358317?
The InChIKey is NDQYWWWSPRUCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N5O2S.Ir/c1-18-37-31-33(40-18)32-25(16-35-39(32)28-17-36-42-34(28)31)19-10-12-27-23(14-19)21-6-2-4-8-26(21)38(27)20-11-13-30-24(15-20)22-7-3-5-9-29(22)41-30;/h2-16H,1H3;/q-1;.
What are the key properties of CID 59358317?
CID 59358317 has a molecular weight of 752.84 g/mol, XLogP of 8.85, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358317 is sourced from PubChem (CID 59358317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).