CID 159978439

C128H88AlIrN11O- — CID 159978439

About CID 159978439

CID 159978439 (PubChem CID 159978439) has the molecular formula C128H88AlIrN11O- and a molecular weight of 2015.39 g/mol.

Molecular Properties

• Compound Name: CID 159978439
• PubChem CID: 159978439
• Molecular Formula: C128H88AlIrN11O-
• Molecular Weight: 2015.39 g/mol
• Exact Mass: 2014.66
• IUPAC Name: —
• SMILES: Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[AlH]Oc1cccc2cccnc12.[Ir].c1ccc(-c2ccc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)cc2)cc1.c1ccc(-c2ccccc2-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4-c4ccccc4)c3)nc3cccnc32)cc1
• InChI: InChI=1S/C60H39N9.C42H28.C17H14N.C9H7NO.Al.Ir.H/c1-4-19-40(20-5-1)46-25-10-13-31-52(46)67-55(64-49-28-16-34-61-58(49)67)43-37-44(56-65-50-29-17-35-62-59(50)68(56)53-32-14-11-26-47(53)41-21-6-2-7-22-41)39-45(38-43)57-66-51-30-18-36-63-60(51)69(57)54-33-15-12-27-48(54)42-23-8-3-9-24-42;1-2-10-29(11-3-1)30-20-22-31(23-21-30)32-12-8-13-33(26-32)34-14-9-15-35(27-34)36-24-25-41-39-18-5-4-16-37(39)38-17-6-7-19-40(38)42(41)28-36;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-39H;1-28H;3-10H,1-2H3;1-6,11H;;;/q;;-1;;+1;;/p-1
• InChIKey: TWGHWDMCYAIYOR-UHFFFAOYSA-M
• XLogP: 31.45
• TPSA: 127.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.39
LogP ≤ 5	31.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 159978439?

The IUPAC name of CID 159978439 (CID 159978439) is not available.

What is the SMILES notation for CID 159978439?

The canonical SMILES for CID 159978439 is Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[AlH]Oc1cccc2cccnc12.[Ir].c1ccc(-c2ccc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)cc2)cc1.c1ccc(-c2ccccc2-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4-c4ccccc4)c3)nc3cccnc32)cc1.

What is the InChIKey of CID 159978439?

The InChIKey is TWGHWDMCYAIYOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C60H39N9.C42H28.C17H14N.C9H7NO.Al.Ir.H/c1-4-19-40(20-5-1)46-25-10-13-31-52(46)67-55(64-49-28-16-34-61-58(49)67)43-37-44(56-65-50-29-17-35-62-59(50)68(56)53-32-14-11-26-47(53)41-21-6-2-7-22-41)39-45(38-43)57-66-51-30-18-36-63-60(51)69(57)54-33-15-12-27-48(54)42-23-8-3-9-24-42;1-2-10-29(11-3-1)30-20-22-31(23-21-30)32-12-8-13-33(26-32)34-14-9-15-35(27-34)36-24-25-41-39-18-5-4-16-37(39)38-17-6-7-19-40(38)42(41)28-36;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-39H;1-28H;3-10H,1-2H3;1-6,11H;;;/q;;-1;;+1;;/p-1.

What are the key properties of CID 159978439?

CID 159978439 has a molecular weight of 2015.39 g/mol, XLogP of 31.45, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159978439 is sourced from PubChem (CID 159978439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).