CID 162273457

C255H154B6Ir6N21O-10 — CID 162273457

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/6C29H16BN2.C17H10NO.C15H11N2.C15H10N.C14H12N2.C11H8N.C9H7N2.6Ir/c6*1-2-9-19-18(8-1)20-11-5-13-23-27(20)28-21(19)12-6-16-26(28)32-25-15-4-3-10-22(25)29-24(30(23)32)14-7-17-31-29;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;/h6*1-9,11-17H;1-7,9-11H;1-7,9-12H;1-6,8-11H;2-7,9-11H,1H3;1-6,8-9H;1-5,7-8H;;;;;;/q9*-1;-2;2*-1;;;;;;+3
InChIKeyJKMMRWYJOHOBAH-UHFFFAOYSA-N
MW4746.36 g/mol
LogP52.37
Rot. Bonds7

About CID 162273457

CID 162273457 (PubChem CID 162273457) has the molecular formula C255H154B6Ir6N21O-10 and a molecular weight of 4746.36 g/mol.

Molecular Properties

Compound NameCID 162273457
PubChem CID162273457
Molecular FormulaC255H154B6Ir6N21O-10
Molecular Weight4746.36 g/mol
Exact Mass4749.10
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/6C29H16BN2.C17H10NO.C15H11N2.C15H10N.C14H12N2.C11H8N.C9H7N2.6Ir/c6*1-2-9-19-18(8-1)20-11-5-13-23-27(20)28-21(19)12-6-16-26(28)32-25-15-4-3-10-22(25)29-24(30(23)32)14-7-17-31-29;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;/h6*1-9,11-17H;1-7,9-11H;1-7,9-12H;1-6,8-11H;2-7,9-11H,1H3;1-6,8-9H;1-5,7-8H;;;;;;/q9*-1;-2;2*-1;;;;;;+3
InChIKeyJKMMRWYJOHOBAH-UHFFFAOYSA-N
XLogP52.37
TPSA190.71 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds7
Heavy Atoms289
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004746.36
LogP ≤ 552.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162273457?
The IUPAC name of CID 162273457 (CID 162273457) is not available.
What is the SMILES notation for CID 162273457?
The canonical SMILES for CID 162273457 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1cccc2c1-c1ncccc1B1c3cccc4c5ccccc5c5cccc(c5c34)N12.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 162273457?
The InChIKey is JKMMRWYJOHOBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/6C29H16BN2.C17H10NO.C15H11N2.C15H10N.C14H12N2.C11H8N.C9H7N2.6Ir/c6*1-2-9-19-18(8-1)20-11-5-13-23-27(20)28-21(19)12-6-16-26(28)32-25-15-4-3-10-22(25)29-24(30(23)32)14-7-17-31-29;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;/h6*1-9,11-17H;1-7,9-11H;1-7,9-12H;1-6,8-11H;2-7,9-11H,1H3;1-6,8-9H;1-5,7-8H;;;;;;/q9*-1;-2;2*-1;;;;;;+3.
What are the key properties of CID 162273457?
CID 162273457 has a molecular weight of 4746.36 g/mol, XLogP of 52.37, 7 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162273457 is sourced from PubChem (CID 162273457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).