CID 161034036

C109H113BF9Ir4N17O2-5 — CID 161034036

IUPAC—
SMILESCC(c1ccnc(-c2[c-]cc(F)cc2F)c1)C1(C)CCCC1.CC1(CCCc2ccc(-c3[c-]cc(F)cc3F)nc2)CCCCC1.CC1(Cc2ccnc(-c3[c-]cc(F)nc3F)c2)CCCC1.CC1CCC(C)(Cc2cccc(-c3[c-]ccc(-c4ccccc4)c3)n2)C1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1ccccn1.[B].[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1
InChIInChI=1S/C25H26N.C21H24F2N.C19H20F2N.C17H17F2N2.C9H5F3N3.C6H5NO2.4C3H4N2.B.4Ir/c1-19-14-15-25(2,17-19)18-23-12-7-13-24(26-23)22-11-6-10-21(16-22)20-8-4-3-5-9-20;1-21(11-3-2-4-12-21)13-5-6-16-7-10-20(24-15-16)18-9-8-17(22)14-19(18)23;1-13(19(2)8-3-4-9-19)14-7-10-22-18(11-14)16-6-5-15(20)12-17(16)21;1-17(7-2-3-8-17)11-12-6-9-20-14(10-12)13-4-5-15(18)21-16(13)19;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-6(9)5-3-1-2-4-7-5;4*1-2-4-5-3-1;;;;;/h3-10,12-13,16,19H,14-15,17-18H2,1-2H3;7-8,10,14-15H,2-6,11-13H2,1H3;5,7,10-13H,3-4,8-9H2,1-2H3;5-6,9-10H,2-3,7-8,11H2,1H3;1-5H;1-4H,(H,8,9);4*1-3H,(H,4,5);;;;;/q5*-1;;;;;;;;;;
InChIKeyLTAVREMEMZNWQA-UHFFFAOYSA-N
MW2643.88 g/mol
LogP26.71
Rot. Bonds17

About CID 161034036

CID 161034036 (PubChem CID 161034036) has the molecular formula C109H113BF9Ir4N17O2-5 and a molecular weight of 2643.88 g/mol.

Molecular Properties

Compound NameCID 161034036
PubChem CID161034036
Molecular FormulaC109H113BF9Ir4N17O2-5
Molecular Weight2643.88 g/mol
Exact Mass2645.78
IUPAC Name—
SMILESCC(c1ccnc(-c2[c-]cc(F)cc2F)c1)C1(C)CCCC1.CC1(CCCc2ccc(-c3[c-]cc(F)cc3F)nc2)CCCCC1.CC1(Cc2ccnc(-c3[c-]cc(F)nc3F)c2)CCCC1.CC1CCC(C)(Cc2cccc(-c3[c-]ccc(-c4ccccc4)c3)n2)C1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1ccccn1.[B].[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1
InChIInChI=1S/C25H26N.C21H24F2N.C19H20F2N.C17H17F2N2.C9H5F3N3.C6H5NO2.4C3H4N2.B.4Ir/c1-19-14-15-25(2,17-19)18-23-12-7-13-24(26-23)22-11-6-10-21(16-22)20-8-4-3-5-9-20;1-21(11-3-2-4-12-21)13-5-6-16-7-10-20(24-15-16)18-9-8-17(22)14-19(18)23;1-13(19(2)8-3-4-9-19)14-7-10-22-18(11-14)16-6-5-15(20)12-17(16)21;1-17(7-2-3-8-17)11-12-6-9-20-14(10-12)13-4-5-15(18)21-16(13)19;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-6(9)5-3-1-2-4-7-5;4*1-2-4-5-3-1;;;;;/h3-10,12-13,16,19H,14-15,17-18H2,1-2H3;7-8,10,14-15H,2-6,11-13H2,1H3;5,7,10-13H,3-4,8-9H2,1-2H3;5-6,9-10H,2-3,7-8,11H2,1H3;1-5H;1-4H,(H,8,9);4*1-3H,(H,4,5);;;;;/q5*-1;;;;;;;;;;
InChIKeyLTAVREMEMZNWQA-UHFFFAOYSA-N
XLogP26.71
TPSA269.24 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002643.88
LogP ≤ 526.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161034036?
The IUPAC name of CID 161034036 (CID 161034036) is not available.
What is the SMILES notation for CID 161034036?
The canonical SMILES for CID 161034036 is CC(c1ccnc(-c2[c-]cc(F)cc2F)c1)C1(C)CCCC1.CC1(CCCc2ccc(-c3[c-]cc(F)cc3F)nc2)CCCCC1.CC1(Cc2ccnc(-c3[c-]cc(F)nc3F)c2)CCCC1.CC1CCC(C)(Cc2cccc(-c3[c-]ccc(-c4ccccc4)c3)n2)C1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=C(O)c1ccccn1.[B].[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.
What is the InChIKey of CID 161034036?
The InChIKey is LTAVREMEMZNWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N.C21H24F2N.C19H20F2N.C17H17F2N2.C9H5F3N3.C6H5NO2.4C3H4N2.B.4Ir/c1-19-14-15-25(2,17-19)18-23-12-7-13-24(26-23)22-11-6-10-21(16-22)20-8-4-3-5-9-20;1-21(11-3-2-4-12-21)13-5-6-16-7-10-20(24-15-16)18-9-8-17(22)14-19(18)23;1-13(19(2)8-3-4-9-19)14-7-10-22-18(11-14)16-6-5-15(20)12-17(16)21;1-17(7-2-3-8-17)11-12-6-9-20-14(10-12)13-4-5-15(18)21-16(13)19;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-6(9)5-3-1-2-4-7-5;4*1-2-4-5-3-1;;;;;/h3-10,12-13,16,19H,14-15,17-18H2,1-2H3;7-8,10,14-15H,2-6,11-13H2,1H3;5,7,10-13H,3-4,8-9H2,1-2H3;5-6,9-10H,2-3,7-8,11H2,1H3;1-5H;1-4H,(H,8,9);4*1-3H,(H,4,5);;;;;/q5*-1;;;;;;;;;;.
What are the key properties of CID 161034036?
CID 161034036 has a molecular weight of 2643.88 g/mol, XLogP of 26.71, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161034036 is sourced from PubChem (CID 161034036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).