CID 140637862

C21H16IrN4-2 — CID 140637862

IUPAC—
SMILESCN1C=NN(c2[c-]cc3c4ccccc4n(-c4ccccc4)c3c2)[CH-]1.[Ir]
InChIInChI=1S/C21H16N4.Ir/c1-23-14-22-24(15-23)17-11-12-19-18-9-5-6-10-20(18)25(21(19)13-17)16-7-3-2-4-8-16;/h2-10,12-15H,1H3;/q-2;
InChIKeyUQFWCKNPCOSOMD-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.40
Rot. Bonds2

About CID 140637862

CID 140637862 (PubChem CID 140637862) has the molecular formula C21H16IrN4-2 and a molecular weight of 516.60 g/mol.

Molecular Properties

Compound NameCID 140637862
PubChem CID140637862
Molecular FormulaC21H16IrN4-2
Molecular Weight516.60 g/mol
Exact Mass517.10
IUPAC Name—
SMILESCN1C=NN(c2[c-]cc3c4ccccc4n(-c4ccccc4)c3c2)[CH-]1.[Ir]
InChIInChI=1S/C21H16N4.Ir/c1-23-14-22-24(15-23)17-11-12-19-18-9-5-6-10-20(18)25(21(19)13-17)16-7-3-2-4-8-16;/h2-10,12-15H,1H3;/q-2;
InChIKeyUQFWCKNPCOSOMD-UHFFFAOYSA-N
XLogP4.40
TPSA23.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11,19-diphenyl-11,15,19-triazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
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2-carbazol-9-yl-9-phenylcarbazole
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20-phenyl-8,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
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2-(3-carbazol-9-ylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
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2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
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3-iodo-9-phenylcarbazole
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2-methyl-9-phenylcarbazole
CID 59552741
3-carbazol-9-yl-9-phenylcarbazole;ethane
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CID 174239153
CID 174239153

Frequently Asked Questions

What is the IUPAC name of CID 140637862?
The IUPAC name of CID 140637862 (CID 140637862) is not available.
What is the SMILES notation for CID 140637862?
The canonical SMILES for CID 140637862 is CN1C=NN(c2[c-]cc3c4ccccc4n(-c4ccccc4)c3c2)[CH-]1.[Ir].
What is the InChIKey of CID 140637862?
The InChIKey is UQFWCKNPCOSOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4.Ir/c1-23-14-22-24(15-23)17-11-12-19-18-9-5-6-10-20(18)25(21(19)13-17)16-7-3-2-4-8-16;/h2-10,12-15H,1H3;/q-2;.
What are the key properties of CID 140637862?
CID 140637862 has a molecular weight of 516.60 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140637862 is sourced from PubChem (CID 140637862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).