CID 59358495

C65H49IrN5O3S-2 — CID 59358495

IUPAC—
SMILESCCC(COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1)OC.[Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)sc3c3ccnn3c12
InChIInChI=1S/C43H24N3OS.C22H25N2O2.Ir/c1-4-13-36-30(10-1)33-23-26(27-17-19-41-34(24-27)32-12-3-6-15-40(32)47-41)16-18-37(33)45(36)29-9-7-8-28(22-29)42-25-35-31-11-2-5-14-38(31)46-39(20-21-44-46)43(35)48-42;1-5-20(25-4)15-26-21-13-11-18(12-14-21)22-16(2)23-24(17(22)3)19-9-7-6-8-10-19;/h1-13,15-25H;6-9,11-14,20H,5,15H2,1-4H3;/q2*-1;
InChIKeyUEZBZHFTMRBPEZ-UHFFFAOYSA-N
MW1172.42 g/mol
LogP16.59
Rot. Bonds10

About CID 59358495

CID 59358495 (PubChem CID 59358495) has the molecular formula C65H49IrN5O3S-2 and a molecular weight of 1172.42 g/mol.

Molecular Properties

Compound NameCID 59358495
PubChem CID59358495
Molecular FormulaC65H49IrN5O3S-2
Molecular Weight1172.42 g/mol
Exact Mass1172.32
IUPAC Name—
SMILESCCC(COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1)OC.[Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)sc3c3ccnn3c12
InChIInChI=1S/C43H24N3OS.C22H25N2O2.Ir/c1-4-13-36-30(10-1)33-23-26(27-17-19-41-34(24-27)32-12-3-6-15-40(32)47-41)16-18-37(33)45(36)29-9-7-8-28(22-29)42-25-35-31-11-2-5-14-38(31)46-39(20-21-44-46)43(35)48-42;1-5-20(25-4)15-26-21-13-11-18(12-14-21)22-16(2)23-24(17(22)3)19-9-7-6-8-10-19;/h1-13,15-25H;6-9,11-14,20H,5,15H2,1-4H3;/q2*-1;
InChIKeyUEZBZHFTMRBPEZ-UHFFFAOYSA-N
XLogP16.59
TPSA71.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.42
LogP ≤ 516.59
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 59358495?
The IUPAC name of CID 59358495 (CID 59358495) is not available.
What is the SMILES notation for CID 59358495?
The canonical SMILES for CID 59358495 is CCC(COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1)OC.[Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)sc3c3ccnn3c12.
What is the InChIKey of CID 59358495?
The InChIKey is UEZBZHFTMRBPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N3OS.C22H25N2O2.Ir/c1-4-13-36-30(10-1)33-23-26(27-17-19-41-34(24-27)32-12-3-6-15-40(32)47-41)16-18-37(33)45(36)29-9-7-8-28(22-29)42-25-35-31-11-2-5-14-38(31)46-39(20-21-44-46)43(35)48-42;1-5-20(25-4)15-26-21-13-11-18(12-14-21)22-16(2)23-24(17(22)3)19-9-7-6-8-10-19;/h1-13,15-25H;6-9,11-14,20H,5,15H2,1-4H3;/q2*-1;.
What are the key properties of CID 59358495?
CID 59358495 has a molecular weight of 1172.42 g/mol, XLogP of 16.59, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358495 is sourced from PubChem (CID 59358495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).