CID 162285534

C113H93F23Ir4N38-20 — CID 162285534

IUPAC—
SMILESCC1=N[N-]C(=C1)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC1=N[N-]C(=C1)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC1=N[N-]C(=C1)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC1=C([N-]N=C1C(F)(F)F)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC(C)N1[CH-]N(C=C1)C2=CC(=CC(=[C-]2)N3[CH-]N(C=C3)C)C(F)(F)F.CN1[CH-]N(C=N1)C2=CC(=CC(=[C-]2)N3[CH-]N(N=C3)C)C(F)(F)F.CN1[CH-]N(C=N1)C2=CC(=CC(=[C-]2)N3[CH-]N(N=C3)C)C(F)(F)F.CN1[CH-]N(C=N1)C2=CC(=CC(=[C-]2)N3[CH-]N(N=C3)C)C(F)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C17H18F3N4.C15H9F5N4.3C14H10F2N4.3C13H12F3N6.4Ir/c1-13(2)22-6-7-24(12-22)16-9-14(17(18,19)20)8-15(10-16)23-5-4-21(3)11-23;1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;3*1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;3*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;;/h4-9,11-13H,1-3H3;3,5-6H,1-2H3;3*3,5-7H,1-2H3;3*3-4,6-9H,1-2H3;;;;/q-3;4*-2;3*-3;;;;
InChIKeyXNOHRSPQRZOLRU-UHFFFAOYSA-N
MW3189.00 g/mol
LogP—
Rot. Bonds1

About CID 162285534

CID 162285534 (PubChem CID 162285534) has the molecular formula C113H93F23Ir4N38-20 and a molecular weight of 3189.00 g/mol.

Molecular Properties

Compound NameCID 162285534
PubChem CID162285534
Molecular FormulaC113H93F23Ir4N38-20
Molecular Weight3189.00 g/mol
Exact Mass3189.66
IUPAC Name—
SMILESCC1=N[N-]C(=C1)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC1=N[N-]C(=C1)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC1=N[N-]C(=C1)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC1=C([N-]N=C1C(F)(F)F)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC(C)N1[CH-]N(C=C1)C2=CC(=CC(=[C-]2)N3[CH-]N(C=C3)C)C(F)(F)F.CN1[CH-]N(C=N1)C2=CC(=CC(=[C-]2)N3[CH-]N(N=C3)C)C(F)(F)F.CN1[CH-]N(C=N1)C2=CC(=CC(=[C-]2)N3[CH-]N(N=C3)C)C(F)(F)F.CN1[CH-]N(C=N1)C2=CC(=CC(=[C-]2)N3[CH-]N(N=C3)C)C(F)(F)F.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C17H18F3N4.C15H9F5N4.3C14H10F2N4.3C13H12F3N6.4Ir/c1-13(2)22-6-7-24(12-22)16-9-14(17(18,19)20)8-15(10-16)23-5-4-21(3)11-23;1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;3*1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;3*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;;/h4-9,11-13H,1-3H3;3,5-6H,1-2H3;3*3,5-7H,1-2H3;3*3-4,6-9H,1-2H3;;;;/q-3;4*-2;3*-3;;;;
InChIKeyXNOHRSPQRZOLRU-UHFFFAOYSA-N
XLogP—
TPSA253.00 Ų
H-Bond Donors
H-Bond Acceptors67
Rotatable Bonds1
Heavy Atoms178
Complexity2730

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003189.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1067

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162285534?
The IUPAC name of CID 162285534 (CID 162285534) is not available.
What is the SMILES notation for CID 162285534?
The canonical SMILES for CID 162285534 is CC1=N[N-]C(=C1)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC1=N[N-]C(=C1)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC1=N[N-]C(=C1)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC1=C([N-]N=C1C(F)(F)F)C2=NC(=CN2C)C3=C(C=C(C=[C-]3)F)F.CC(C)N1[CH-]N(C=C1)C2=CC(=CC(=[C-]2)N3[CH-]N(C=C3)C)C(F)(F)F.CN1[CH-]N(C=N1)C2=CC(=CC(=[C-]2)N3[CH-]N(N=C3)C)C(F)(F)F.CN1[CH-]N(C=N1)C2=CC(=CC(=[C-]2)N3[CH-]N(N=C3)C)C(F)(F)F.CN1[CH-]N(C=N1)C2=CC(=CC(=[C-]2)N3[CH-]N(N=C3)C)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 162285534?
The InChIKey is XNOHRSPQRZOLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N4.C15H9F5N4.3C14H10F2N4.3C13H12F3N6.4Ir/c1-13(2)22-6-7-24(12-22)16-9-14(17(18,19)20)8-15(10-16)23-5-4-21(3)11-23;1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;3*1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;3*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;;/h4-9,11-13H,1-3H3;3,5-6H,1-2H3;3*3,5-7H,1-2H3;3*3-4,6-9H,1-2H3;;;;/q-3;4*-2;3*-3;;;;.
What are the key properties of CID 162285534?
CID 162285534 has a molecular weight of 3189.00 g/mol, XLogP of not available, 1 rotatable bonds, 0 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162285534 is sourced from PubChem (CID 162285534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).