CID 59359456

C68H47IrN5O2S-2 — CID 59359456

IUPAC—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/C37H20N3OS.C31H27N2O.Ir/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;/h1-15,17-21H;5-13,15-20H,1-4H3;/q2*-1;
InChIKeyKVACQHCXBCWDQS-UHFFFAOYSA-N
MW1190.44 g/mol
LogP17.77
Rot. Bonds7

About CID 59359456

CID 59359456 (PubChem CID 59359456) has the molecular formula C68H47IrN5O2S-2 and a molecular weight of 1190.44 g/mol.

Molecular Properties

Compound NameCID 59359456
PubChem CID59359456
Molecular FormulaC68H47IrN5O2S-2
Molecular Weight1190.44 g/mol
Exact Mass1190.31
IUPAC Name—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/C37H20N3OS.C31H27N2O.Ir/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;/h1-15,17-21H;5-13,15-20H,1-4H3;/q2*-1;
InChIKeyKVACQHCXBCWDQS-UHFFFAOYSA-N
XLogP17.77
TPSA62.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.44
LogP ≤ 517.77
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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Related Compounds

CID 157304164
CID 157304164
6-Isocyano-9-[8-(3-phenylphenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile;3-isocyano-9-[8-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]-6-(trifluoromethyl)carbazole;3-isocyano-6-phenyl-9-[8-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]carbazole;3-isocyano-9-(1-propylindazol-5-yl)-6-triphenylen-2-ylcarbazole
CID 159631851
CID 59358299
CID 59358299
CID 59358317
CID 59358317
9-[5-[3,5-bis(8-carbazol-9-yldibenzofuran-3-yl)phenyl]hexan-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium(3+);bis(11H-pyrazolo[1,5-f]phenanthridin-11-ide)
CID 59358347
6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
CID 59358357
CID 59358459
CID 59358459
CID 59358460
CID 59358460
CID 59358486
CID 59358486
CID 59358495
CID 59358495
CID 59358546
CID 59358546
CID 59358566
CID 59358566

Frequently Asked Questions

What is the IUPAC name of CID 59359456?
The IUPAC name of CID 59359456 (CID 59359456) is not available.
What is the SMILES notation for CID 59359456?
The canonical SMILES for CID 59359456 is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12.
What is the InChIKey of CID 59359456?
The InChIKey is KVACQHCXBCWDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N3OS.C31H27N2O.Ir/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;/h1-15,17-21H;5-13,15-20H,1-4H3;/q2*-1;.
What are the key properties of CID 59359456?
CID 59359456 has a molecular weight of 1190.44 g/mol, XLogP of 17.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359456 is sourced from PubChem (CID 59359456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).