CID 157436549

C100H110BF8Ir4N15-5 — CID 157436549

IUPAC—
SMILESCC(c1ccnc(-c2[c-]cc(F)cc2F)c1)C1(C)CCCC1.CC1(CCCc2ccc(-c3[c-]cc(F)cc3F)nc2)CCCCC1.CC1(c2ccnc(-c3[c-]ccc(F)c3)c2)CCCCCC1.Cc1cc[c-]c(-c2ccc(CCC3(C)CCCC3)cn2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[B].[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1
InChIInChI=1S/C21H24F2N.C20H24N.C19H20F2N.C19H21FN.C9H5F3N3.4C3H4N2.B.4Ir/c1-21(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;1-16-6-5-7-18(14-16)19-9-8-17(15-21-19)10-13-20(2)11-3-4-12-20;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;1-19(10-4-2-3-5-11-19)16-9-12-21-18(14-16)15-7-6-8-17(20)13-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;4*1-2-4-5-3-1;;;;;/h7-8,10,14-15H,2-6,11-13H2,1H3;5-6,8-9,14-15H,3-4,10-13H2,1-2H3;5,7,10-13H,3-4,8-9H2,1-2H3;6,8-9,12-14H,2-5,10-11H2,1H3;1-5H;4*1-3H,(H,4,5);;;;;/q5*-1;;;;;;;;;
InChIKeyACCKOWBEMQJXSA-UHFFFAOYSA-N
MW2453.75 g/mol
LogP25.67
Rot. Bonds15

About CID 157436549

CID 157436549 (PubChem CID 157436549) has the molecular formula C100H110BF8Ir4N15-5 and a molecular weight of 2453.75 g/mol.

Molecular Properties

Compound NameCID 157436549
PubChem CID157436549
Molecular FormulaC100H110BF8Ir4N15-5
Molecular Weight2453.75 g/mol
Exact Mass2455.76
IUPAC Name—
SMILESCC(c1ccnc(-c2[c-]cc(F)cc2F)c1)C1(C)CCCC1.CC1(CCCc2ccc(-c3[c-]cc(F)cc3F)nc2)CCCCC1.CC1(c2ccnc(-c3[c-]ccc(F)c3)c2)CCCCCC1.Cc1cc[c-]c(-c2ccc(CCC3(C)CCCC3)cn2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[B].[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1
InChIInChI=1S/C21H24F2N.C20H24N.C19H20F2N.C19H21FN.C9H5F3N3.4C3H4N2.B.4Ir/c1-21(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;1-16-6-5-7-18(14-16)19-9-8-17(15-21-19)10-13-20(2)11-3-4-12-20;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;1-19(10-4-2-3-5-11-19)16-9-12-21-18(14-16)15-7-6-8-17(20)13-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;4*1-2-4-5-3-1;;;;;/h7-8,10,14-15H,2-6,11-13H2,1H3;5-6,8-9,14-15H,3-4,10-13H2,1-2H3;5,7,10-13H,3-4,8-9H2,1-2H3;6,8-9,12-14H,2-5,10-11H2,1H3;1-5H;4*1-3H,(H,4,5);;;;;/q5*-1;;;;;;;;;
InChIKeyACCKOWBEMQJXSA-UHFFFAOYSA-N
XLogP25.67
TPSA206.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002453.75
LogP ≤ 525.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 157436549?
The IUPAC name of CID 157436549 (CID 157436549) is not available.
What is the SMILES notation for CID 157436549?
The canonical SMILES for CID 157436549 is CC(c1ccnc(-c2[c-]cc(F)cc2F)c1)C1(C)CCCC1.CC1(CCCc2ccc(-c3[c-]cc(F)cc3F)nc2)CCCCC1.CC1(c2ccnc(-c3[c-]ccc(F)c3)c2)CCCCCC1.Cc1cc[c-]c(-c2ccc(CCC3(C)CCCC3)cn2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[B].[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.
What is the InChIKey of CID 157436549?
The InChIKey is ACCKOWBEMQJXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N.C20H24N.C19H20F2N.C19H21FN.C9H5F3N3.4C3H4N2.B.4Ir/c1-21(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;1-16-6-5-7-18(14-16)19-9-8-17(15-21-19)10-13-20(2)11-3-4-12-20;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;1-19(10-4-2-3-5-11-19)16-9-12-21-18(14-16)15-7-6-8-17(20)13-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;4*1-2-4-5-3-1;;;;;/h7-8,10,14-15H,2-6,11-13H2,1H3;5-6,8-9,14-15H,3-4,10-13H2,1-2H3;5,7,10-13H,3-4,8-9H2,1-2H3;6,8-9,12-14H,2-5,10-11H2,1H3;1-5H;4*1-3H,(H,4,5);;;;;/q5*-1;;;;;;;;;.
What are the key properties of CID 157436549?
CID 157436549 has a molecular weight of 2453.75 g/mol, XLogP of 25.67, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157436549 is sourced from PubChem (CID 157436549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).