CID 159943168

C166H104F12Ir4N16-4 — CID 159943168

IUPAC—
SMILESCc1cc(C)c(-c2cc3c4ccccc4c4ccc[c-]c4n3n2)c(C)c1.Cc1cc(C)c(-c2cn3c4ccccc4c4ccccc4c3n2)c(C)c1.FC(F)(F)c1[c-]c2c(c(C(F)(F)F)c1)c1ccccc1c1ccnn21.FC(F)(F)c1cc(C(F)(F)F)c2c3ccccc3n3ccnc3c2c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1
InChIInChI=1S/C24H20N2.C24H19N2.2C21H11N2.2C21H14N2.C17H8F6N2.C17H7F6N2.4Ir/c1-15-12-16(2)23(17(3)13-15)21-14-26-22-11-7-6-9-19(22)18-8-4-5-10-20(18)24(26)25-21;1-15-12-16(2)24(17(3)13-15)21-14-23-20-10-5-4-8-18(20)19-9-6-7-11-22(19)26(23)25-21;2*1-2-6-14-13(5-1)15-7-3-9-17-18-11-12-22-23(18)19-10-4-8-16(14)21(19)20(15)17;2*1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;18-16(19,20)9-7-11-14(12(8-9)17(21,22)23)10-3-1-2-4-13(10)25-6-5-24-15(11)25;18-16(19,20)9-7-12(17(21,22)23)15-11-4-2-1-3-10(11)13-5-6-24-25(13)14(15)8-9;;;;/h4-14H,1-3H3;4-10,12-14H,1-3H3;2*1-9,11-12H;2*1-14H;1-8H;1-7H;;;;/q;3*-1;;;;-1;;;;
InChIKeyPPEYVPXRHJFNKG-UHFFFAOYSA-N
MW3319.61 g/mol
LogP44.40
Rot. Bonds4

About CID 159943168

CID 159943168 (PubChem CID 159943168) has the molecular formula C166H104F12Ir4N16-4 and a molecular weight of 3319.61 g/mol.

Molecular Properties

Compound NameCID 159943168
PubChem CID159943168
Molecular FormulaC166H104F12Ir4N16-4
Molecular Weight3319.61 g/mol
Exact Mass3320.70
IUPAC Name—
SMILESCc1cc(C)c(-c2cc3c4ccccc4c4ccc[c-]c4n3n2)c(C)c1.Cc1cc(C)c(-c2cn3c4ccccc4c4ccccc4c3n2)c(C)c1.FC(F)(F)c1[c-]c2c(c(C(F)(F)F)c1)c1ccccc1c1ccnn21.FC(F)(F)c1cc(C(F)(F)F)c2c3ccccc3n3ccnc3c2c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1
InChIInChI=1S/C24H20N2.C24H19N2.2C21H11N2.2C21H14N2.C17H8F6N2.C17H7F6N2.4Ir/c1-15-12-16(2)23(17(3)13-15)21-14-26-22-11-7-6-9-19(22)18-8-4-5-10-20(18)24(26)25-21;1-15-12-16(2)24(17(3)13-15)21-14-23-20-10-5-4-8-18(20)19-9-6-7-11-22(19)26(23)25-21;2*1-2-6-14-13(5-1)15-7-3-9-17-18-11-12-22-23(18)19-10-4-8-16(14)21(19)20(15)17;2*1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;18-16(19,20)9-7-11-14(12(8-9)17(21,22)23)10-3-1-2-4-13(10)25-6-5-24-15(11)25;18-16(19,20)9-7-12(17(21,22)23)15-11-4-2-1-3-10(11)13-5-6-24-25(13)14(15)8-9;;;;/h4-14H,1-3H3;4-10,12-14H,1-3H3;2*1-9,11-12H;2*1-14H;1-8H;1-7H;;;;/q;3*-1;;;;-1;;;;
InChIKeyPPEYVPXRHJFNKG-UHFFFAOYSA-N
XLogP44.40
TPSA138.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003319.61
LogP ≤ 544.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159943168?
The IUPAC name of CID 159943168 (CID 159943168) is not available.
What is the SMILES notation for CID 159943168?
The canonical SMILES for CID 159943168 is Cc1cc(C)c(-c2cc3c4ccccc4c4ccc[c-]c4n3n2)c(C)c1.Cc1cc(C)c(-c2cn3c4ccccc4c4ccccc4c3n2)c(C)c1.FC(F)(F)c1[c-]c2c(c(C(F)(F)F)c1)c1ccccc1c1ccnn21.FC(F)(F)c1cc(C(F)(F)F)c2c3ccccc3n3ccnc3c2c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.[c-]1ccc2c3ccccc3c3cccc4c3c2c1n1nccc41.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.c1ccc(-c2ccc3c(c2)c2ccccc2c2nccn32)cc1.
What is the InChIKey of CID 159943168?
The InChIKey is PPEYVPXRHJFNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2.C24H19N2.2C21H11N2.2C21H14N2.C17H8F6N2.C17H7F6N2.4Ir/c1-15-12-16(2)23(17(3)13-15)21-14-26-22-11-7-6-9-19(22)18-8-4-5-10-20(18)24(26)25-21;1-15-12-16(2)24(17(3)13-15)21-14-23-20-10-5-4-8-18(20)19-9-6-7-11-22(19)26(23)25-21;2*1-2-6-14-13(5-1)15-7-3-9-17-18-11-12-22-23(18)19-10-4-8-16(14)21(19)20(15)17;2*1-2-6-15(7-3-1)16-10-11-20-19(14-16)17-8-4-5-9-18(17)21-22-12-13-23(20)21;18-16(19,20)9-7-11-14(12(8-9)17(21,22)23)10-3-1-2-4-13(10)25-6-5-24-15(11)25;18-16(19,20)9-7-12(17(21,22)23)15-11-4-2-1-3-10(11)13-5-6-24-25(13)14(15)8-9;;;;/h4-14H,1-3H3;4-10,12-14H,1-3H3;2*1-9,11-12H;2*1-14H;1-8H;1-7H;;;;/q;3*-1;;;;-1;;;;.
What are the key properties of CID 159943168?
CID 159943168 has a molecular weight of 3319.61 g/mol, XLogP of 44.40, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159943168 is sourced from PubChem (CID 159943168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).