CID 59359306

C67H46IrN6OS2-2 — CID 59359306

IUPAC—
SMILESCCC(Cc1ccc(-n2c3ccccc3c3cc(-c4cc5c(s4)c4ccc[c-]c4c4nccn54)ccc32)cc1)OC.[Ir].[c-]1cccc2c1c1nccn1c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)sc21
InChIInChI=1S/C36H28N3OS.C31H18N3S.Ir/c1-3-26(40-2)20-23-12-15-25(16-13-23)39-31-11-7-6-8-27(31)30-21-24(14-17-32(30)39)34-22-33-35(41-34)28-9-4-5-10-29(28)36-37-18-19-38(33)36;1-2-8-21(9-3-1)34-26-13-7-6-10-22(26)25-18-20(14-15-27(25)34)29-19-28-30(35-29)23-11-4-5-12-24(23)31-32-16-17-33(28)31;/h4-9,11-19,21-22,26H,3,20H2,1-2H3;1-11,13-19H;/q2*-1;
InChIKeyPHODTHUPWWJLKB-UHFFFAOYSA-N
MW1207.50 g/mol
LogP17.50
Rot. Bonds8

About CID 59359306

CID 59359306 (PubChem CID 59359306) has the molecular formula C67H46IrN6OS2-2 and a molecular weight of 1207.50 g/mol.

Molecular Properties

Compound NameCID 59359306
PubChem CID59359306
Molecular FormulaC67H46IrN6OS2-2
Molecular Weight1207.50 g/mol
Exact Mass1207.28
IUPAC Name—
SMILESCCC(Cc1ccc(-n2c3ccccc3c3cc(-c4cc5c(s4)c4ccc[c-]c4c4nccn54)ccc32)cc1)OC.[Ir].[c-]1cccc2c1c1nccn1c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)sc21
InChIInChI=1S/C36H28N3OS.C31H18N3S.Ir/c1-3-26(40-2)20-23-12-15-25(16-13-23)39-31-11-7-6-8-27(31)30-21-24(14-17-32(30)39)34-22-33-35(41-34)28-9-4-5-10-29(28)36-37-18-19-38(33)36;1-2-8-21(9-3-1)34-26-13-7-6-10-22(26)25-18-20(14-15-27(25)34)29-19-28-30(35-29)23-11-4-5-12-24(23)31-32-16-17-33(28)31;/h4-9,11-19,21-22,26H,3,20H2,1-2H3;1-11,13-19H;/q2*-1;
InChIKeyPHODTHUPWWJLKB-UHFFFAOYSA-N
XLogP17.50
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.50
LogP ≤ 517.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 59359306?
The IUPAC name of CID 59359306 (CID 59359306) is not available.
What is the SMILES notation for CID 59359306?
The canonical SMILES for CID 59359306 is CCC(Cc1ccc(-n2c3ccccc3c3cc(-c4cc5c(s4)c4ccc[c-]c4c4nccn54)ccc32)cc1)OC.[Ir].[c-]1cccc2c1c1nccn1c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)sc21.
What is the InChIKey of CID 59359306?
The InChIKey is PHODTHUPWWJLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N3OS.C31H18N3S.Ir/c1-3-26(40-2)20-23-12-15-25(16-13-23)39-31-11-7-6-8-27(31)30-21-24(14-17-32(30)39)34-22-33-35(41-34)28-9-4-5-10-29(28)36-37-18-19-38(33)36;1-2-8-21(9-3-1)34-26-13-7-6-10-22(26)25-18-20(14-15-27(25)34)29-19-28-30(35-29)23-11-4-5-12-24(23)31-32-16-17-33(28)31;/h4-9,11-19,21-22,26H,3,20H2,1-2H3;1-11,13-19H;/q2*-1;.
What are the key properties of CID 59359306?
CID 59359306 has a molecular weight of 1207.50 g/mol, XLogP of 17.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359306 is sourced from PubChem (CID 59359306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).