CID 159401675

C104H113BF9Ir4N17O2-5 — CID 159401675

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.Cc1cc[c-]c(-c2ccc(CCC3(C)CCCC3)cn2)c1.O=C(O)c1ccccn1.[B].[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1
InChIInChI=1S/C21H24F2N.C20H24N.C19H20F2N.C17H17F2N2.C9H7F3N3.C6H5NO2.4C3H4N2.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;1-17(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(14)5-6(13)7-3-1-2-4-15-7;8-6(9)5-3-1-2-4-7-5;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;5-6,9-10H,2-3,7-8,11H2,1H3;1-5,13-14H;1-4H,(H,8,9);4*1-3H,(H,4,5);;;;;/q5*-1;;;;;;;;;;/b;;;;6-5-,14-8-;;;;;;;;;;
InChIKeyBQRAVKBBRDZYEL-SSFUNKPRSA-N
MW2583.83 g/mol
LogP26.43
Rot. Bonds18

About CID 159401675

CID 159401675 (PubChem CID 159401675) has the molecular formula C104H113BF9Ir4N17O2-5 and a molecular weight of 2583.83 g/mol.

Molecular Properties

Compound NameCID 159401675
PubChem CID159401675
Molecular FormulaC104H113BF9Ir4N17O2-5
Molecular Weight2583.83 g/mol
Exact Mass2585.78
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.Cc1cc[c-]c(-c2ccc(CCC3(C)CCCC3)cn2)c1.O=C(O)c1ccccn1.[B].[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1
InChIInChI=1S/C21H24F2N.C20H24N.C19H20F2N.C17H17F2N2.C9H7F3N3.C6H5NO2.4C3H4N2.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;1-17(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(14)5-6(13)7-3-1-2-4-15-7;8-6(9)5-3-1-2-4-7-5;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;5-6,9-10H,2-3,7-8,11H2,1H3;1-5,13-14H;1-4H,(H,8,9);4*1-3H,(H,4,5);;;;;/q5*-1;;;;;;;;;;/b;;;;6-5-,14-8-;;;;;;;;;;
InChIKeyBQRAVKBBRDZYEL-SSFUNKPRSA-N
XLogP26.43
TPSA289.90 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002583.83
LogP ≤ 526.43
H-Bond Donors ≤ 56
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159401675?
The IUPAC name of CID 159401675 (CID 159401675) is not available.
What is the SMILES notation for CID 159401675?
The canonical SMILES for CID 159401675 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.Cc1cc[c-]c(-c2ccc(CCC3(C)CCCC3)cn2)c1.O=C(O)c1ccccn1.[B].[H]/N=C(/C=C(\[NH-])c1ccccn1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]c1.
What is the InChIKey of CID 159401675?
The InChIKey is BQRAVKBBRDZYEL-SSFUNKPRSA-N. The full InChI is InChI=1S/C21H24F2N.C20H24N.C19H20F2N.C17H17F2N2.C9H7F3N3.C6H5NO2.4C3H4N2.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;1-17(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(14)5-6(13)7-3-1-2-4-15-7;8-6(9)5-3-1-2-4-7-5;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;5-6,9-10H,2-3,7-8,11H2,1H3;1-5,13-14H;1-4H,(H,8,9);4*1-3H,(H,4,5);;;;;/q5*-1;;;;;;;;;;/b;;;;6-5-,14-8-;;;;;;;;;;.
What are the key properties of CID 159401675?
CID 159401675 has a molecular weight of 2583.83 g/mol, XLogP of 26.43, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159401675 is sourced from PubChem (CID 159401675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).