CID 160514176

C75H54F8Ir3N18O4-4 — CID 160514176

IUPAC—
SMILESC.Cc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1c[nH]c(-c2[c-]ccnc2)n1.FC(F)(F)c1n[n-]c(-c2cc3c(cn2)[nH]c2ccccc23)n1.[Ir].[Ir].[Ir]
InChIInChI=1S/C15H10N3.C14H7F3N5.2C13H10N2O2.C10H8F2N3.C9H5F3N3.CH4.3Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;15-14(16,17)13-20-12(21-22-13)10-5-8-7-3-1-2-4-9(7)19-11(8)6-18-10;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-5-15(2)10(13-6)7-3-4-8(11)14-9(7)12;10-9(11,12)7-5-14-8(15-7)6-2-1-3-13-4-6;;;;/h2-5,7-9H,1H3;1-6,19H;2*2-7H,1H3,(H,16,17);4-5H,1-2H3;1,3-5H,(H,14,15);1H4;;;/q2*-1;;;2*-1;;;;
InChIKeyZYJRVVUPIAUIIC-UHFFFAOYSA-N
MW2000.01 g/mol
LogP15.93
Rot. Bonds5

About CID 160514176

CID 160514176 (PubChem CID 160514176) has the molecular formula C75H54F8Ir3N18O4-4 and a molecular weight of 2000.01 g/mol.

Molecular Properties

Compound NameCID 160514176
PubChem CID160514176
Molecular FormulaC75H54F8Ir3N18O4-4
Molecular Weight2000.01 g/mol
Exact Mass2001.34
IUPAC Name—
SMILESC.Cc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1c[nH]c(-c2[c-]ccnc2)n1.FC(F)(F)c1n[n-]c(-c2cc3c(cn2)[nH]c2ccccc23)n1.[Ir].[Ir].[Ir]
InChIInChI=1S/C15H10N3.C14H7F3N5.2C13H10N2O2.C10H8F2N3.C9H5F3N3.CH4.3Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;15-14(16,17)13-20-12(21-22-13)10-5-8-7-3-1-2-4-9(7)19-11(8)6-18-10;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-5-15(2)10(13-6)7-3-4-8(11)14-9(7)12;10-9(11,12)7-5-14-8(15-7)6-2-1-3-13-4-6;;;;/h2-5,7-9H,1H3;1-6,19H;2*2-7H,1H3,(H,16,17);4-5H,1-2H3;1,3-5H,(H,14,15);1H4;;;/q2*-1;;;2*-1;;;;
InChIKeyZYJRVVUPIAUIIC-UHFFFAOYSA-N
XLogP15.93
TPSA281.27 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002000.01
LogP ≤ 515.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 160514176?
The IUPAC name of CID 160514176 (CID 160514176) is not available.
What is the SMILES notation for CID 160514176?
The canonical SMILES for CID 160514176 is C.Cc1cn(C)c(-c2[c-]cc(F)nc2F)n1.Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.FC(F)(F)c1c[nH]c(-c2[c-]ccnc2)n1.FC(F)(F)c1n[n-]c(-c2cc3c(cn2)[nH]c2ccccc23)n1.[Ir].[Ir].[Ir].
What is the InChIKey of CID 160514176?
The InChIKey is ZYJRVVUPIAUIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N3.C14H7F3N5.2C13H10N2O2.C10H8F2N3.C9H5F3N3.CH4.3Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;15-14(16,17)13-20-12(21-22-13)10-5-8-7-3-1-2-4-9(7)19-11(8)6-18-10;2*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-5-15(2)10(13-6)7-3-4-8(11)14-9(7)12;10-9(11,12)7-5-14-8(15-7)6-2-1-3-13-4-6;;;;/h2-5,7-9H,1H3;1-6,19H;2*2-7H,1H3,(H,16,17);4-5H,1-2H3;1,3-5H,(H,14,15);1H4;;;/q2*-1;;;2*-1;;;;.
What are the key properties of CID 160514176?
CID 160514176 has a molecular weight of 2000.01 g/mol, XLogP of 15.93, 5 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160514176 is sourced from PubChem (CID 160514176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).