CID 159501672

C160H120IrN10O3-2 — CID 159501672

About CID 159501672

CID 159501672 (PubChem CID 159501672) has the molecular formula C160H120IrN10O3-2 and a molecular weight of 2423.00 g/mol.

Molecular Properties

• Compound Name: CID 159501672
• PubChem CID: 159501672
• Molecular Formula: C160H120IrN10O3-2
• Molecular Weight: 2423.00 g/mol
• Exact Mass: 2421.92
• IUPAC Name: —
• SMILES: COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c(-c3c[c-]c4c(n3)c3c(C)cccc3c3cc(C)nn43)c(C)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)cc1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir]
• InChI: InChI=1S/2C50H36N2O.C44H36N3O.C16H12N3.Ir/c1-33-28-44(35-14-4-3-5-15-35)50(53-2)45(29-33)36-26-24-34(25-27-36)37-30-38(51-46-20-10-6-16-40(46)41-17-7-11-21-47(41)51)32-39(31-37)52-48-22-12-8-18-42(48)43-19-9-13-23-49(43)52;1-33-29-43(34-13-4-3-5-14-34)50(53-2)44(30-33)35-23-26-38(27-24-35)51-48-22-11-8-19-42(48)45-32-37(25-28-49(45)51)36-15-12-16-39(31-36)52-46-20-9-6-17-40(46)41-18-7-10-21-47(41)52;1-26-21-36(32-12-8-7-9-13-32)44(48-6)37(22-26)33-17-15-31(16-18-33)34-23-28(3)41(29(4)24-34)38-19-20-39-43(45-38)42-27(2)11-10-14-35(42)40-25-30(5)46-47(39)40;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h2*3-32H,1-2H3;7-19,21-25H,1-6H3;3-6,8-9H,1-2H3;/q;;2*-1
• InChIKey: LZDDQBYANZRRHU-UHFFFAOYSA-N
• XLogP: 40.90
• TPSA: 107.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2423.00
LogP ≤ 5	40.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159501672?

The IUPAC name of CID 159501672 (CID 159501672) is not available.

What is the SMILES notation for CID 159501672?

The canonical SMILES for CID 159501672 is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c(-c3c[c-]c4c(n3)c3c(C)cccc3c3cc(C)nn43)c(C)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)cc1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Ir].

What is the InChIKey of CID 159501672?

The InChIKey is LZDDQBYANZRRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H36N2O.C44H36N3O.C16H12N3.Ir/c1-33-28-44(35-14-4-3-5-15-35)50(53-2)45(29-33)36-26-24-34(25-27-36)37-30-38(51-46-20-10-6-16-40(46)41-17-7-11-21-47(41)51)32-39(31-37)52-48-22-12-8-18-42(48)43-19-9-13-23-49(43)52;1-33-29-43(34-13-4-3-5-14-34)50(53-2)44(30-33)35-23-26-38(27-24-35)51-48-22-11-8-19-42(48)45-32-37(25-28-49(45)51)36-15-12-16-39(31-36)52-46-20-9-6-17-40(46)41-18-7-10-21-47(41)52;1-26-21-36(32-12-8-7-9-13-32)44(48-6)37(22-26)33-17-15-31(16-18-33)34-23-28(3)41(29(4)24-34)38-19-20-39-43(45-38)42-27(2)11-10-14-35(42)40-25-30(5)46-47(39)40;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;/h2*3-32H,1-2H3;7-19,21-25H,1-6H3;3-6,8-9H,1-2H3;/q;;2*-1;.

What are the key properties of CID 159501672?

CID 159501672 has a molecular weight of 2423.00 g/mol, XLogP of 40.90, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159501672 is sourced from PubChem (CID 159501672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).