CID 164805533

C16H8IrN5- — CID 164805533

IUPAC—
SMILES[Ir].[c-]1cccc2c1c1ncccc1c1nc3nccnc3n21
InChIInChI=1S/C16H8N5.Ir/c1-2-6-12-10(4-1)13-11(5-3-7-17-13)15-20-14-16(21(12)15)19-9-8-18-14;/h1-3,5-9H;/q-1;
InChIKeyNIWBVTUYMNYBIW-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.78
Rot. Bonds

About CID 164805533

CID 164805533 (PubChem CID 164805533) has the molecular formula C16H8IrN5- and a molecular weight of 462.49 g/mol.

Molecular Properties

Compound NameCID 164805533
PubChem CID164805533
Molecular FormulaC16H8IrN5-
Molecular Weight462.49 g/mol
Exact Mass463.04
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1c1ncccc1c1nc3nccnc3n21
InChIInChI=1S/C16H8N5.Ir/c1-2-6-12-10(4-1)13-11(5-3-7-17-13)15-20-14-16(21(12)15)19-9-8-18-14;/h1-3,5-9H;/q-1;
InChIKeyNIWBVTUYMNYBIW-UHFFFAOYSA-N
XLogP2.78
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

20-phenyl-3,5,10,12,20-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4(9),5,7,11(16),12,14,18,21,23,25,27-tridecaene
CID 158948075
5-ethyl-9H-pyrido[3,2-b]indol-9-ide;iridium
CID 59459735
iridium(3+);bis(12H-phenanthro[9,10-b]pyridin-12-ide);1,10-phenanthroline;chloride
CID 54741035
10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 153277940
beryllium bis(10H-benzo[h]quinolin-10-ide)
CID 156697230
18-bromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 159760733
18-methyl-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 159760734
4-bromo-3-carbazol-9-yl-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 158990238
3,10,12,15,23,30-hexazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11,13,15,17,19,21,24,26,28-tetradecaene
CID 138474687
2,4,8,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 140948494
3,5,10,15,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 166802554
azanide;palladium;5H-phenanthro[9,10-b]pyrazin-5-ide
CID 171726760

Frequently Asked Questions

What is the IUPAC name of CID 164805533?
The IUPAC name of CID 164805533 (CID 164805533) is not available.
What is the SMILES notation for CID 164805533?
The canonical SMILES for CID 164805533 is [Ir].[c-]1cccc2c1c1ncccc1c1nc3nccnc3n21.
What is the InChIKey of CID 164805533?
The InChIKey is NIWBVTUYMNYBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N5.Ir/c1-2-6-12-10(4-1)13-11(5-3-7-17-13)15-20-14-16(21(12)15)19-9-8-18-14;/h1-3,5-9H;/q-1;.
What are the key properties of CID 164805533?
CID 164805533 has a molecular weight of 462.49 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164805533 is sourced from PubChem (CID 164805533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).