CID 162299909

C185H131B5Ir5N24O-4 — CID 162299909

IUPAC—
SMILESCN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/5C22H16BN3.C19H13N2.C16H9N2O.C15H9N2.C15H10N.C10H10N2.5Ir/c5*1-24-14-22-23-18-10-4-2-8-16(18)17-9-3-5-11-19(17)26(23)21-13-7-6-12-20(21)25(22)15-24;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h5*2-11,13-15H,1H3;1-9,11-14H;1-5,7-10H;1-6,8-10H;1-6,8-11H;2-5,7-9H,1H3;;;;;/q5*-2;4*-1;-2;;4*+3
InChIKeyCWFWZINKCAOJEL-UHFFFAOYSA-N
MW3721.39 g/mol
LogP36.14
Rot. Bonds5

About CID 162299909

CID 162299909 (PubChem CID 162299909) has the molecular formula C185H131B5Ir5N24O-4 and a molecular weight of 3721.39 g/mol.

Molecular Properties

Compound NameCID 162299909
PubChem CID162299909
Molecular FormulaC185H131B5Ir5N24O-4
Molecular Weight3721.39 g/mol
Exact Mass3723.96
IUPAC Name—
SMILESCN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/5C22H16BN3.C19H13N2.C16H9N2O.C15H9N2.C15H10N.C10H10N2.5Ir/c5*1-24-14-22-23-18-10-4-2-8-16(18)17-9-3-5-11-19(17)26(23)21-13-7-6-12-20(21)25(22)15-24;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h5*2-11,13-15H,1H3;1-9,11-14H;1-5,7-10H;1-6,8-10H;1-6,8-11H;2-5,7-9H,1H3;;;;;/q5*-2;4*-1;-2;;4*+3
InChIKeyCWFWZINKCAOJEL-UHFFFAOYSA-N
XLogP36.14
TPSA142.01 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds5
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003721.39
LogP ≤ 536.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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CID 162299950
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8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 171723145
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CID 156667756

Frequently Asked Questions

What is the IUPAC name of CID 162299909?
The IUPAC name of CID 162299909 (CID 162299909) is not available.
What is the SMILES notation for CID 162299909?
The canonical SMILES for CID 162299909 is CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of CID 162299909?
The InChIKey is CWFWZINKCAOJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H16BN3.C19H13N2.C16H9N2O.C15H9N2.C15H10N.C10H10N2.5Ir/c5*1-24-14-22-23-18-10-4-2-8-16(18)17-9-3-5-11-19(17)26(23)21-13-7-6-12-20(21)25(22)15-24;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h5*2-11,13-15H,1H3;1-9,11-14H;1-5,7-10H;1-6,8-10H;1-6,8-11H;2-5,7-9H,1H3;;;;;/q5*-2;4*-1;-2;;4*+3.
What are the key properties of CID 162299909?
CID 162299909 has a molecular weight of 3721.39 g/mol, XLogP of 36.14, 5 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162299909 is sourced from PubChem (CID 162299909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).