CID 159626656

C95H110CoF5Ir3N12O2-3 — CID 159626656

IUPAC—
SMILESC.CC(O)=CC(=O)C(F)(F)F.CC1(C(C)(C)c2ccnc(-c3[c-]cc(F)cc3F)c2)CCCC1.CC1(CCCc2ccc3cc(-c4[c-]cc5ccccc5c4)ncc3c2)CCCCC1.CC1(CCc2c[c-]n(-c3ccccn3)n2)CCCC1.CC1=N[CH-]N(c2ccccn2)N1.Cc1c[c-]n(-c2cc(CC3(C)CCCC3)ccn2)n1.[Co+2].[Ir].[Ir].[Ir]
InChIInChI=1S/C29H30N.C20H22F2N.2C16H20N3.C8H9N4.C5H5F3O2.CH4.Co.3Ir/c1-29(15-5-2-6-16-29)17-7-8-22-11-12-25-20-28(30-21-27(25)18-22)26-14-13-23-9-3-4-10-24(23)19-26;1-19(2,20(3)9-4-5-10-20)14-8-11-23-18(12-14)16-7-6-15(21)13-17(16)22;1-13-6-10-19(18-13)15-11-14(5-9-17-15)12-16(2)7-3-4-8-16;1-16(9-3-4-10-16)11-7-14-8-13-19(18-14)15-6-2-5-12-17-15;1-7-10-6-12(11-7)8-4-2-3-5-9-8;1-3(9)2-4(10)5(6,7)8;;;;;/h3-4,9-13,18-21H,2,5-8,15-17H2,1H3;6,8,11-13H,4-5,9-10H2,1-3H3;5-6,9,11H,3-4,7-8,12H2,1-2H3;2,5-6,8,12H,3-4,7,9-11H2,1H3;2-6H,1H3,(H,10,11);2,9H,1H3;1H4;;;;/q5*-1;;;+2;;;
InChIKeyDHTCFDVEBQRPLX-UHFFFAOYSA-N
MW2182.58 g/mol
LogP24.06
Rot. Bonds17

About CID 159626656

CID 159626656 (PubChem CID 159626656) has the molecular formula C95H110CoF5Ir3N12O2-3 and a molecular weight of 2182.58 g/mol.

Molecular Properties

Compound NameCID 159626656
PubChem CID159626656
Molecular FormulaC95H110CoF5Ir3N12O2-3
Molecular Weight2182.58 g/mol
Exact Mass2183.70
IUPAC Name—
SMILESC.CC(O)=CC(=O)C(F)(F)F.CC1(C(C)(C)c2ccnc(-c3[c-]cc(F)cc3F)c2)CCCC1.CC1(CCCc2ccc3cc(-c4[c-]cc5ccccc5c4)ncc3c2)CCCCC1.CC1(CCc2c[c-]n(-c3ccccn3)n2)CCCC1.CC1=N[CH-]N(c2ccccn2)N1.Cc1c[c-]n(-c2cc(CC3(C)CCCC3)ccn2)n1.[Co+2].[Ir].[Ir].[Ir]
InChIInChI=1S/C29H30N.C20H22F2N.2C16H20N3.C8H9N4.C5H5F3O2.CH4.Co.3Ir/c1-29(15-5-2-6-16-29)17-7-8-22-11-12-25-20-28(30-21-27(25)18-22)26-14-13-23-9-3-4-10-24(23)19-26;1-19(2,20(3)9-4-5-10-20)14-8-11-23-18(12-14)16-7-6-15(21)13-17(16)22;1-13-6-10-19(18-13)15-11-14(5-9-17-15)12-16(2)7-3-4-8-16;1-16(9-3-4-10-16)11-7-14-8-13-19(18-14)15-6-2-5-12-17-15;1-7-10-6-12(11-7)8-4-2-3-5-9-8;1-3(9)2-4(10)5(6,7)8;;;;;/h3-4,9-13,18-21H,2,5-8,15-17H2,1H3;6,8,11-13H,4-5,9-10H2,1-3H3;5-6,9,11H,3-4,7-8,12H2,1-2H3;2,5-6,8,12H,3-4,7,9-11H2,1H3;2-6H,1H3,(H,10,11);2,9H,1H3;1H4;;;;/q5*-1;;;+2;;;
InChIKeyDHTCFDVEBQRPLX-UHFFFAOYSA-N
XLogP24.06
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002182.58
LogP ≤ 524.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159626656?
The IUPAC name of CID 159626656 (CID 159626656) is not available.
What is the SMILES notation for CID 159626656?
The canonical SMILES for CID 159626656 is C.CC(O)=CC(=O)C(F)(F)F.CC1(C(C)(C)c2ccnc(-c3[c-]cc(F)cc3F)c2)CCCC1.CC1(CCCc2ccc3cc(-c4[c-]cc5ccccc5c4)ncc3c2)CCCCC1.CC1(CCc2c[c-]n(-c3ccccn3)n2)CCCC1.CC1=N[CH-]N(c2ccccn2)N1.Cc1c[c-]n(-c2cc(CC3(C)CCCC3)ccn2)n1.[Co+2].[Ir].[Ir].[Ir].
What is the InChIKey of CID 159626656?
The InChIKey is DHTCFDVEBQRPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N.C20H22F2N.2C16H20N3.C8H9N4.C5H5F3O2.CH4.Co.3Ir/c1-29(15-5-2-6-16-29)17-7-8-22-11-12-25-20-28(30-21-27(25)18-22)26-14-13-23-9-3-4-10-24(23)19-26;1-19(2,20(3)9-4-5-10-20)14-8-11-23-18(12-14)16-7-6-15(21)13-17(16)22;1-13-6-10-19(18-13)15-11-14(5-9-17-15)12-16(2)7-3-4-8-16;1-16(9-3-4-10-16)11-7-14-8-13-19(18-14)15-6-2-5-12-17-15;1-7-10-6-12(11-7)8-4-2-3-5-9-8;1-3(9)2-4(10)5(6,7)8;;;;;/h3-4,9-13,18-21H,2,5-8,15-17H2,1H3;6,8,11-13H,4-5,9-10H2,1-3H3;5-6,9,11H,3-4,7-8,12H2,1-2H3;2,5-6,8,12H,3-4,7,9-11H2,1H3;2-6H,1H3,(H,10,11);2,9H,1H3;1H4;;;;/q5*-1;;;+2;;;.
What are the key properties of CID 159626656?
CID 159626656 has a molecular weight of 2182.58 g/mol, XLogP of 24.06, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159626656 is sourced from PubChem (CID 159626656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).