CID 59359369

C41H24IrN5OS- — CID 59359369

IUPAC—
SMILESCc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.[Ir]
InChIInChI=1S/C41H24N5OS.Ir/c1-24-19-32-39(48-24)38-41(43-23-44(38)26-9-3-2-4-10-26)46-35(22-42-40(32)46)25-15-17-34-30(20-25)28-11-5-7-13-33(28)45(34)27-16-18-37-31(21-27)29-12-6-8-14-36(29)47-37;/h2-18,20-23H,1H3;/q-1;
InChIKeyMLKRMFBUBUCNKK-UHFFFAOYSA-N
MW826.96 g/mol
LogP10.66
Rot. Bonds3

About CID 59359369

CID 59359369 (PubChem CID 59359369) has the molecular formula C41H24IrN5OS- and a molecular weight of 826.96 g/mol.

Molecular Properties

Compound NameCID 59359369
PubChem CID59359369
Molecular FormulaC41H24IrN5OS-
Molecular Weight826.96 g/mol
Exact Mass827.13
IUPAC Name—
SMILESCc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.[Ir]
InChIInChI=1S/C41H24N5OS.Ir/c1-24-19-32-39(48-24)38-41(43-23-44(38)26-9-3-2-4-10-26)46-35(22-42-40(32)46)25-15-17-34-30(20-25)28-11-5-7-13-33(28)45(34)27-16-18-37-31(21-27)29-12-6-8-14-36(29)47-37;/h2-18,20-23H,1H3;/q-1;
InChIKeyMLKRMFBUBUCNKK-UHFFFAOYSA-N
XLogP10.66
TPSA53.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.96
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 59359369?
The IUPAC name of CID 59359369 (CID 59359369) is not available.
What is the SMILES notation for CID 59359369?
The canonical SMILES for CID 59359369 is Cc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.[Ir].
What is the InChIKey of CID 59359369?
The InChIKey is MLKRMFBUBUCNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N5OS.Ir/c1-24-19-32-39(48-24)38-41(43-23-44(38)26-9-3-2-4-10-26)46-35(22-42-40(32)46)25-15-17-34-30(20-25)28-11-5-7-13-33(28)45(34)27-16-18-37-31(21-27)29-12-6-8-14-36(29)47-37;/h2-18,20-23H,1H3;/q-1;.
What are the key properties of CID 59359369?
CID 59359369 has a molecular weight of 826.96 g/mol, XLogP of 10.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359369 is sourced from PubChem (CID 59359369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).