CID 157430801

C104H65F14Ir5N10-5 — CID 157430801

IUPAC—
SMILESCC(C)c1cc2c(cc1F)nc1c3[c-]cc(F)cc3c3ccccc3n21.CC(C)c1ccc2c(c1F)c1cc(F)c[c-]c1c1nccn21.CC(c1cc2c(cc1F)nc1c3[c-]cc(F)cc3c3ccccc3n21)C(F)(F)F.CC(c1cc2c(cc1F)nc1c3[c-]cccc3c3ccccc3n21)C(F)(F)F.Cc1ccc2c(c1)c1cc(F)c[c-]c1c1nc3ccccc3n21.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H12F5N2.C22H13F4N2.C22H15F2N2.C20H12FN2.C18H13F2N2.5Ir/c1-11(22(25,26)27)15-9-20-18(10-17(15)24)28-21-14-7-6-12(23)8-16(14)13-4-2-3-5-19(13)29(20)21;1-12(22(24,25)26)16-10-20-18(11-17(16)23)27-21-15-8-3-2-6-13(15)14-7-4-5-9-19(14)28(20)21;1-12(2)16-10-21-19(11-18(16)24)25-22-15-8-7-13(23)9-17(15)14-5-3-4-6-20(14)26(21)22;1-12-6-9-18-16(10-12)15-11-13(21)7-8-14(15)20-22-17-4-2-3-5-19(17)23(18)20;1-10(2)12-5-6-15-16(17(12)20)14-9-11(19)3-4-13(14)18-21-7-8-22(15)18;;;;;/h2-6,8-11H,1H3;2-7,9-12H,1H3;3-7,9-12H,1-2H3;2-7,9-11H,1H3;3,5-10H,1-2H3;;;;;/q5*-1;;;;;
InChIKeyOUDJEBDZHYGTNA-UHFFFAOYSA-N
MW2681.79 g/mol
LogP28.80
Rot. Bonds4

About CID 157430801

CID 157430801 (PubChem CID 157430801) has the molecular formula C104H65F14Ir5N10-5 and a molecular weight of 2681.79 g/mol.

Molecular Properties

Compound NameCID 157430801
PubChem CID157430801
Molecular FormulaC104H65F14Ir5N10-5
Molecular Weight2681.79 g/mol
Exact Mass2684.33
IUPAC Name—
SMILESCC(C)c1cc2c(cc1F)nc1c3[c-]cc(F)cc3c3ccccc3n21.CC(C)c1ccc2c(c1F)c1cc(F)c[c-]c1c1nccn21.CC(c1cc2c(cc1F)nc1c3[c-]cc(F)cc3c3ccccc3n21)C(F)(F)F.CC(c1cc2c(cc1F)nc1c3[c-]cccc3c3ccccc3n21)C(F)(F)F.Cc1ccc2c(c1)c1cc(F)c[c-]c1c1nc3ccccc3n21.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H12F5N2.C22H13F4N2.C22H15F2N2.C20H12FN2.C18H13F2N2.5Ir/c1-11(22(25,26)27)15-9-20-18(10-17(15)24)28-21-14-7-6-12(23)8-16(14)13-4-2-3-5-19(13)29(20)21;1-12(22(24,25)26)16-10-20-18(11-17(16)23)27-21-15-8-3-2-6-13(15)14-7-4-5-9-19(14)28(20)21;1-12(2)16-10-21-19(11-18(16)24)25-22-15-8-7-13(23)9-17(15)14-5-3-4-6-20(14)26(21)22;1-12-6-9-18-16(10-12)15-11-13(21)7-8-14(15)20-22-17-4-2-3-5-19(17)23(18)20;1-10(2)12-5-6-15-16(17(12)20)14-9-11(19)3-4-13(14)18-21-7-8-22(15)18;;;;;/h2-6,8-11H,1H3;2-7,9-12H,1H3;3-7,9-12H,1-2H3;2-7,9-11H,1H3;3,5-10H,1-2H3;;;;;/q5*-1;;;;;
InChIKeyOUDJEBDZHYGTNA-UHFFFAOYSA-N
XLogP28.80
TPSA86.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002681.79
LogP ≤ 528.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 157430801?
The IUPAC name of CID 157430801 (CID 157430801) is not available.
What is the SMILES notation for CID 157430801?
The canonical SMILES for CID 157430801 is CC(C)c1cc2c(cc1F)nc1c3[c-]cc(F)cc3c3ccccc3n21.CC(C)c1ccc2c(c1F)c1cc(F)c[c-]c1c1nccn21.CC(c1cc2c(cc1F)nc1c3[c-]cc(F)cc3c3ccccc3n21)C(F)(F)F.CC(c1cc2c(cc1F)nc1c3[c-]cccc3c3ccccc3n21)C(F)(F)F.Cc1ccc2c(c1)c1cc(F)c[c-]c1c1nc3ccccc3n21.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 157430801?
The InChIKey is OUDJEBDZHYGTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5N2.C22H13F4N2.C22H15F2N2.C20H12FN2.C18H13F2N2.5Ir/c1-11(22(25,26)27)15-9-20-18(10-17(15)24)28-21-14-7-6-12(23)8-16(14)13-4-2-3-5-19(13)29(20)21;1-12(22(24,25)26)16-10-20-18(11-17(16)23)27-21-15-8-3-2-6-13(15)14-7-4-5-9-19(14)28(20)21;1-12(2)16-10-21-19(11-18(16)24)25-22-15-8-7-13(23)9-17(15)14-5-3-4-6-20(14)26(21)22;1-12-6-9-18-16(10-12)15-11-13(21)7-8-14(15)20-22-17-4-2-3-5-19(17)23(18)20;1-10(2)12-5-6-15-16(17(12)20)14-9-11(19)3-4-13(14)18-21-7-8-22(15)18;;;;;/h2-6,8-11H,1H3;2-7,9-12H,1H3;3-7,9-12H,1-2H3;2-7,9-11H,1H3;3,5-10H,1-2H3;;;;;/q5*-1;;;;;.
What are the key properties of CID 157430801?
CID 157430801 has a molecular weight of 2681.79 g/mol, XLogP of 28.80, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157430801 is sourced from PubChem (CID 157430801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).