CID 160843772

C199H116F3Ir6N21O-6 — CID 160843772

IUPAC—
SMILESCc1c[c-]c2c(n1)c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1n1ccnc21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6ccccc6c6ccc[c-]c6c5n4)cc3)ccc21.[C-]#[N+]c1cnc2c3[c-]cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3c3cnccc3n12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ccccc21.[c-]1cccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccnn3c12
InChIInChI=1S/C39H22N3O.C34H19F3N3.C33H18N5.C33H21N4.C33H20N3.C27H16N3.6Ir/c1-2-13-30-26(9-1)27-10-3-7-15-34(27)42-36(23-40-39(30)42)24-17-19-35-31(21-24)28-11-4-6-14-33(28)41(35)25-18-20-38-32(22-25)29-12-5-8-16-37(29)43-38;35-34(36,37)40-31-12-6-4-9-26(31)28-19-23(17-18-32(28)40)21-13-15-22(16-14-21)29-20-39-30-11-5-3-8-25(30)24-7-1-2-10-27(24)33(39)38-29;1-34-32-20-36-33-26-14-13-22(18-27(26)28-19-35-16-15-31(28)38(32)33)21-7-6-8-23(17-21)37-29-11-4-2-9-24(29)25-10-3-5-12-30(25)37;1-21-13-15-28-32(35-21)27-16-14-23(20-31(27)36-18-17-34-33(28)36)22-7-6-8-24(19-22)37-29-11-4-2-9-25(29)26-10-3-5-12-30(26)37;1-2-8-24(9-3-1)35-30-12-6-4-11-26(30)29-21-23(15-17-31(29)35)22-14-16-27-28(20-22)25-10-5-7-13-32(25)36-33(27)18-19-34-36;1-4-10-24-19(7-1)20-8-2-5-11-25(20)29(24)18-13-14-22-23(17-18)21-9-3-6-12-26(21)30-27(22)15-16-28-30;;;;;;/h1-12,14-23H;1-9,11-20H;2-13,15-20H;2-14,16-20H,1H3;1-12,14-21H;1-11,13-17H;;;;;;/q6*-1;;;;;;
InChIKeyZTHBWMMYFUQPCK-UHFFFAOYSA-N
MW4027.56 g/mol
LogP50.25
Rot. Bonds11

About CID 160843772

CID 160843772 (PubChem CID 160843772) has the molecular formula C199H116F3Ir6N21O-6 and a molecular weight of 4027.56 g/mol.

Molecular Properties

Compound NameCID 160843772
PubChem CID160843772
Molecular FormulaC199H116F3Ir6N21O-6
Molecular Weight4027.56 g/mol
Exact Mass4029.74
IUPAC Name—
SMILESCc1c[c-]c2c(n1)c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1n1ccnc21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6ccccc6c6ccc[c-]c6c5n4)cc3)ccc21.[C-]#[N+]c1cnc2c3[c-]cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3c3cnccc3n12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ccccc21.[c-]1cccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccnn3c12
InChIInChI=1S/C39H22N3O.C34H19F3N3.C33H18N5.C33H21N4.C33H20N3.C27H16N3.6Ir/c1-2-13-30-26(9-1)27-10-3-7-15-34(27)42-36(23-40-39(30)42)24-17-19-35-31(21-24)28-11-4-6-14-33(28)41(35)25-18-20-38-32(22-25)29-12-5-8-16-37(29)43-38;35-34(36,37)40-31-12-6-4-9-26(31)28-19-23(17-18-32(28)40)21-13-15-22(16-14-21)29-20-39-30-11-5-3-8-25(30)24-7-1-2-10-27(24)33(39)38-29;1-34-32-20-36-33-26-14-13-22(18-27(26)28-19-35-16-15-31(28)38(32)33)21-7-6-8-23(17-21)37-29-11-4-2-9-24(29)25-10-3-5-12-30(25)37;1-21-13-15-28-32(35-21)27-16-14-23(20-31(27)36-18-17-34-33(28)36)22-7-6-8-24(19-22)37-29-11-4-2-9-25(29)26-10-3-5-12-30(26)37;1-2-8-24(9-3-1)35-30-12-6-4-11-26(30)29-21-23(15-17-31(29)35)22-14-16-27-28(20-22)25-10-5-7-13-32(25)36-33(27)18-19-34-36;1-4-10-24-19(7-1)20-8-2-5-11-25(20)29(24)18-13-14-22-23(17-18)21-9-3-6-12-26(21)30-27(22)15-16-28-30;;;;;;/h1-12,14-23H;1-9,11-20H;2-13,15-20H;2-14,16-20H,1H3;1-12,14-21H;1-11,13-17H;;;;;;/q6*-1;;;;;;
InChIKeyZTHBWMMYFUQPCK-UHFFFAOYSA-N
XLogP50.25
TPSA176.66 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004027.56
LogP ≤ 550.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 160843772?
The IUPAC name of CID 160843772 (CID 160843772) is not available.
What is the SMILES notation for CID 160843772?
The canonical SMILES for CID 160843772 is Cc1c[c-]c2c(n1)c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1n1ccnc21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6ccccc6c6ccc[c-]c6c5n4)cc3)ccc21.[C-]#[N+]c1cnc2c3[c-]cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3c3cnccc3n12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ccccc21.[c-]1cccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c3ccnn3c12.[c-]1cccc2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccnn3c12.
What is the InChIKey of CID 160843772?
The InChIKey is ZTHBWMMYFUQPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N3O.C34H19F3N3.C33H18N5.C33H21N4.C33H20N3.C27H16N3.6Ir/c1-2-13-30-26(9-1)27-10-3-7-15-34(27)42-36(23-40-39(30)42)24-17-19-35-31(21-24)28-11-4-6-14-33(28)41(35)25-18-20-38-32(22-25)29-12-5-8-16-37(29)43-38;35-34(36,37)40-31-12-6-4-9-26(31)28-19-23(17-18-32(28)40)21-13-15-22(16-14-21)29-20-39-30-11-5-3-8-25(30)24-7-1-2-10-27(24)33(39)38-29;1-34-32-20-36-33-26-14-13-22(18-27(26)28-19-35-16-15-31(28)38(32)33)21-7-6-8-23(17-21)37-29-11-4-2-9-24(29)25-10-3-5-12-30(25)37;1-21-13-15-28-32(35-21)27-16-14-23(20-31(27)36-18-17-34-33(28)36)22-7-6-8-24(19-22)37-29-11-4-2-9-25(29)26-10-3-5-12-30(26)37;1-2-8-24(9-3-1)35-30-12-6-4-11-26(30)29-21-23(15-17-31(29)35)22-14-16-27-28(20-22)25-10-5-7-13-32(25)36-33(27)18-19-34-36;1-4-10-24-19(7-1)20-8-2-5-11-25(20)29(24)18-13-14-22-23(17-18)21-9-3-6-12-26(21)30-27(22)15-16-28-30;;;;;;/h1-12,14-23H;1-9,11-20H;2-13,15-20H;2-14,16-20H,1H3;1-12,14-21H;1-11,13-17H;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 160843772?
CID 160843772 has a molecular weight of 4027.56 g/mol, XLogP of 50.25, 11 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160843772 is sourced from PubChem (CID 160843772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).