CID 59358842

C72H47IrN5O2S-2 — CID 59358842

IUPAC—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cnn(-c3[c-]cccc3)c2)cc1.[Ir].[c-]1csc2c1c1nccn1c1ccc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccccc8c7c6)ccc54)c3)cc21
InChIInChI=1S/C43H24N3OS.C29H23N2O.Ir/c1-3-10-38-31(8-1)34-23-27(29-14-17-41-35(24-29)32-9-2-4-11-40(32)47-41)13-16-39(34)46(38)30-7-5-6-26(22-30)28-12-15-37-36(25-28)42-33(18-21-48-42)43-44-19-20-45(37)43;1-21-17-27(23-9-5-3-6-10-23)29(32-2)28(18-21)24-15-13-22(14-16-24)25-19-30-31(20-25)26-11-7-4-8-12-26;/h1-17,19-25H;3-11,13-20H,1-2H3;/q2*-1;
InChIKeyHVEZHPFLRCEQKH-UHFFFAOYSA-N
MW1238.48 g/mol
LogP18.82
Rot. Bonds8

About CID 59358842

CID 59358842 (PubChem CID 59358842) has the molecular formula C72H47IrN5O2S-2 and a molecular weight of 1238.48 g/mol.

Molecular Properties

Compound NameCID 59358842
PubChem CID59358842
Molecular FormulaC72H47IrN5O2S-2
Molecular Weight1238.48 g/mol
Exact Mass1238.31
IUPAC Name—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cnn(-c3[c-]cccc3)c2)cc1.[Ir].[c-]1csc2c1c1nccn1c1ccc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccccc8c7c6)ccc54)c3)cc21
InChIInChI=1S/C43H24N3OS.C29H23N2O.Ir/c1-3-10-38-31(8-1)34-23-27(29-14-17-41-35(24-29)32-9-2-4-11-40(32)47-41)13-16-39(34)46(38)30-7-5-6-26(22-30)28-12-15-37-36(25-28)42-33(18-21-48-42)43-44-19-20-45(37)43;1-21-17-27(23-9-5-3-6-10-23)29(32-2)28(18-21)24-15-13-22(14-16-24)25-19-30-31(20-25)26-11-7-4-8-12-26;/h1-17,19-25H;3-11,13-20H,1-2H3;/q2*-1;
InChIKeyHVEZHPFLRCEQKH-UHFFFAOYSA-N
XLogP18.82
TPSA62.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.48
LogP ≤ 518.82
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 59358842?
The IUPAC name of CID 59358842 (CID 59358842) is not available.
What is the SMILES notation for CID 59358842?
The canonical SMILES for CID 59358842 is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cnn(-c3[c-]cccc3)c2)cc1.[Ir].[c-]1csc2c1c1nccn1c1ccc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7oc8ccccc8c7c6)ccc54)c3)cc21.
What is the InChIKey of CID 59358842?
The InChIKey is HVEZHPFLRCEQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N3OS.C29H23N2O.Ir/c1-3-10-38-31(8-1)34-23-27(29-14-17-41-35(24-29)32-9-2-4-11-40(32)47-41)13-16-39(34)46(38)30-7-5-6-26(22-30)28-12-15-37-36(25-28)42-33(18-21-48-42)43-44-19-20-45(37)43;1-21-17-27(23-9-5-3-6-10-23)29(32-2)28(18-21)24-15-13-22(14-16-24)25-19-30-31(20-25)26-11-7-4-8-12-26;/h1-17,19-25H;3-11,13-20H,1-2H3;/q2*-1;.
What are the key properties of CID 59358842?
CID 59358842 has a molecular weight of 1238.48 g/mol, XLogP of 18.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358842 is sourced from PubChem (CID 59358842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).