CID 59358564

C29H16IrN5S- — CID 59358564

IUPAC—
SMILES[Ir].[c-]1ncnc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)sc3c3ccnn3c12
InChIInChI=1S/C29H16N5S.Ir/c1-2-6-19(7-3-1)33-23-9-5-4-8-20(23)21-14-18(10-11-24(21)33)27-15-22-28-26(16-30-17-31-28)34-25(12-13-32-34)29(22)35-27;/h1-15,17H;/q-1;
InChIKeyDSUBLZYAWHNAMR-UHFFFAOYSA-N
MW658.77 g/mol
LogP7.05
Rot. Bonds2

About CID 59358564

CID 59358564 (PubChem CID 59358564) has the molecular formula C29H16IrN5S- and a molecular weight of 658.77 g/mol.

Molecular Properties

Compound NameCID 59358564
PubChem CID59358564
Molecular FormulaC29H16IrN5S-
Molecular Weight658.77 g/mol
Exact Mass659.08
IUPAC Name—
SMILES[Ir].[c-]1ncnc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)sc3c3ccnn3c12
InChIInChI=1S/C29H16N5S.Ir/c1-2-6-19(7-3-1)33-23-9-5-4-8-20(23)21-14-18(10-11-24(21)33)27-15-22-28-26(16-30-17-31-28)34-25(12-13-32-34)29(22)35-27;/h1-15,17H;/q-1;
InChIKeyDSUBLZYAWHNAMR-UHFFFAOYSA-N
XLogP7.05
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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15-[3-(9-phenylcarbazol-3-yl)phenyl]-3-thia-7,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,8,10,13,15-heptaene
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3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
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3-[14,19-diphenyl-9-(9-phenylcarbazol-3-yl)-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),8,12(16),14,18-octaen-4-yl]-9-phenylcarbazole
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3-dibenzothiophen-3-yl-9-phenylcarbazole
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9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
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3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-2-ylphenyl)carbazole
CID 118967167
2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
CID 167425338
10-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
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Frequently Asked Questions

What is the IUPAC name of CID 59358564?
The IUPAC name of CID 59358564 (CID 59358564) is not available.
What is the SMILES notation for CID 59358564?
The canonical SMILES for CID 59358564 is [Ir].[c-]1ncnc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)sc3c3ccnn3c12.
What is the InChIKey of CID 59358564?
The InChIKey is DSUBLZYAWHNAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N5S.Ir/c1-2-6-19(7-3-1)33-23-9-5-4-8-20(23)21-14-18(10-11-24(21)33)27-15-22-28-26(16-30-17-31-28)34-25(12-13-32-34)29(22)35-27;/h1-15,17H;/q-1;.
What are the key properties of CID 59358564?
CID 59358564 has a molecular weight of 658.77 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358564 is sourced from PubChem (CID 59358564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).