CID 159807203

C217H140Ir6N29+ — CID 159807203

IUPAC—
SMILESCN1C=C2c3ccccc3-c3ccc[c-][n+]3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c3c4ccccc4c4ccccc4c3c3cccnc3n12.[c-]1ccc2c3ccc4cc5ccccc5cc4c3c3cccnc3n12.[c-]1ccc2c3ccc4ccc5ccccc5c4c3c3cccnc3n12.[c-]1ccc2c3cnc4ccccc4c3c3cccnc3n12.[c-]1ccc2c3nc4ccccc4nc3c3cccnc3n12.[c-]1ccc2c3ncc4ccccc4c3c3cccnc3n12
InChIInChI=1S/3C23H13N2.2C18H10N3.C17H9N4.5C16H12N2.C15H12N3.6Ir/c1-3-9-17-15(7-1)16-8-2-4-10-18(16)22-20-12-6-14-25(20)23-19(21(17)22)11-5-13-24-23;1-2-6-17-15(5-1)9-10-16-11-12-18-20-8-4-14-25(20)23-19(7-3-13-24-23)22(18)21(16)17;1-2-6-16-14-20-17(13-15(16)5-1)9-10-18-21-8-4-12-25(21)23-19(22(18)20)7-3-11-24-23;1-2-7-15-12(5-1)17-13-6-3-9-19-18(13)21-10-4-8-16(21)14(17)11-20-15;1-2-6-13-12(5-1)11-20-17-15-8-4-10-21(15)18-14(16(13)17)7-3-9-19-18;1-2-7-13-12(6-1)19-15-11-5-3-9-18-17(11)21-10-4-8-14(21)16(15)20-13;5*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;1-16-10-15-13-7-3-2-6-12(13)14-8-4-5-9-17(14)18(15)11-16;;;;;;/h2*1-13H;1-11,13-14H;2*1-9,11H;1-9H;6*2-8,10-11H,1H3;;;;;;/q6*-1;5*-2;-1;6*+3
InChIKeyMIFLIRUUNQLZFU-UHFFFAOYSA-N
MW4307.01 g/mol
LogP47.03
Rot. Bonds

About CID 159807203

CID 159807203 (PubChem CID 159807203) has the molecular formula C217H140Ir6N29+ and a molecular weight of 4307.01 g/mol.

Molecular Properties

Compound NameCID 159807203
PubChem CID159807203
Molecular FormulaC217H140Ir6N29+
Molecular Weight4307.01 g/mol
Exact Mass4308.96
IUPAC Name—
SMILESCN1C=C2c3ccccc3-c3ccc[c-][n+]3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c3c4ccccc4c4ccccc4c3c3cccnc3n12.[c-]1ccc2c3ccc4cc5ccccc5cc4c3c3cccnc3n12.[c-]1ccc2c3ccc4ccc5ccccc5c4c3c3cccnc3n12.[c-]1ccc2c3cnc4ccccc4c3c3cccnc3n12.[c-]1ccc2c3nc4ccccc4nc3c3cccnc3n12.[c-]1ccc2c3ncc4ccccc4c3c3cccnc3n12
InChIInChI=1S/3C23H13N2.2C18H10N3.C17H9N4.5C16H12N2.C15H12N3.6Ir/c1-3-9-17-15(7-1)16-8-2-4-10-18(16)22-20-12-6-14-25(20)23-19(21(17)22)11-5-13-24-23;1-2-6-17-15(5-1)9-10-16-11-12-18-20-8-4-14-25(20)23-19(7-3-13-24-23)22(18)21(16)17;1-2-6-16-14-20-17(13-15(16)5-1)9-10-18-21-8-4-12-25(21)23-19(22(18)20)7-3-11-24-23;1-2-7-15-12(5-1)17-13-6-3-9-19-18(13)21-10-4-8-16(21)14(17)11-20-15;1-2-6-13-12(5-1)11-20-17-15-8-4-10-21(15)18-14(16(13)17)7-3-9-19-18;1-2-7-13-12(6-1)19-15-11-5-3-9-18-17(11)21-10-4-8-14(21)16(15)20-13;5*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;1-16-10-15-13-7-3-2-6-12(13)14-8-4-5-9-17(14)18(15)11-16;;;;;;/h2*1-13H;1-11,13-14H;2*1-9,11H;1-9H;6*2-8,10-11H,1H3;;;;;;/q6*-1;5*-2;-1;6*+3
InChIKeyMIFLIRUUNQLZFU-UHFFFAOYSA-N
XLogP47.03
TPSA198.12 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004307.01
LogP ≤ 547.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159807203?
The IUPAC name of CID 159807203 (CID 159807203) is not available.
What is the SMILES notation for CID 159807203?
The canonical SMILES for CID 159807203 is CN1C=C2c3ccccc3-c3ccc[c-][n+]3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c3c4ccccc4c4ccccc4c3c3cccnc3n12.[c-]1ccc2c3ccc4cc5ccccc5cc4c3c3cccnc3n12.[c-]1ccc2c3ccc4ccc5ccccc5c4c3c3cccnc3n12.[c-]1ccc2c3cnc4ccccc4c3c3cccnc3n12.[c-]1ccc2c3nc4ccccc4nc3c3cccnc3n12.[c-]1ccc2c3ncc4ccccc4c3c3cccnc3n12.
What is the InChIKey of CID 159807203?
The InChIKey is MIFLIRUUNQLZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H13N2.2C18H10N3.C17H9N4.5C16H12N2.C15H12N3.6Ir/c1-3-9-17-15(7-1)16-8-2-4-10-18(16)22-20-12-6-14-25(20)23-19(21(17)22)11-5-13-24-23;1-2-6-17-15(5-1)9-10-16-11-12-18-20-8-4-14-25(20)23-19(7-3-13-24-23)22(18)21(16)17;1-2-6-16-14-20-17(13-15(16)5-1)9-10-18-21-8-4-12-25(21)23-19(22(18)20)7-3-11-24-23;1-2-7-15-12(5-1)17-13-6-3-9-19-18(13)21-10-4-8-16(21)14(17)11-20-15;1-2-6-13-12(5-1)11-20-17-15-8-4-10-21(15)18-14(16(13)17)7-3-9-19-18;1-2-7-13-12(6-1)19-15-11-5-3-9-18-17(11)21-10-4-8-14(21)16(15)20-13;5*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;1-16-10-15-13-7-3-2-6-12(13)14-8-4-5-9-17(14)18(15)11-16;;;;;;/h2*1-13H;1-11,13-14H;2*1-9,11H;1-9H;6*2-8,10-11H,1H3;;;;;;/q6*-1;5*-2;-1;6*+3.
What are the key properties of CID 159807203?
CID 159807203 has a molecular weight of 4307.01 g/mol, XLogP of 47.03, 0 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159807203 is sourced from PubChem (CID 159807203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).