CID 162248074

C158H146F3Ir5N12O4-7 — CID 162248074

IUPAC—
SMILESCC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)ccc31)c1cc(C)c(C)cc1-2.CCCCCOc1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1OCCCCC.Cc1cc2c3c(nccc3c1F)-c1[c-]ccc(F)c1C2(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc2ccccc12
InChIInChI=1S/C52H48NO2.C31H34NO2.C19H14F2N.C18H13FN.C14H9N2.2C12H14N3.5Ir/c1-5-7-13-26-54-49-32-44-42-28-34(3)35(4)29-47(42)52(48(44)33-50(49)55-27-14-8-6-2)45-21-12-11-20-41(45)43-31-38(22-23-46(43)52)37-17-15-18-39(30-37)51-40-19-10-9-16-36(40)24-25-53-51;1-3-5-9-20-33-29-17-16-26(23-30(29)34-21-10-6-4-2)25-13-11-14-27(22-25)31-28-15-8-7-12-24(28)18-19-32-31;1-10-9-13-15-11(17(10)21)7-8-22-18(15)12-5-4-6-14(20)16(12)19(13,2)3;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)15-10-16-14;2*1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;;;;;/h9-12,15-17,19-25,28-33H,5-8,13-14,26-27H2,1-4H3;7-8,11-13,15-19,22-23H,3-6,9-10,20-21H2,1-2H3;4,6-9H,1-3H3;3-5,7-10H,1-2H3;1-6,8-10H;2*4-8H,1-3H3;;;;;/q7*-1;;;;;
InChIKeyUKIWKUGRGFZOBJ-UHFFFAOYSA-N
MW3295.06 g/mol
LogP39.26
Rot. Bonds27

About CID 162248074

CID 162248074 (PubChem CID 162248074) has the molecular formula C158H146F3Ir5N12O4-7 and a molecular weight of 3295.06 g/mol.

Molecular Properties

Compound NameCID 162248074
PubChem CID162248074
Molecular FormulaC158H146F3Ir5N12O4-7
Molecular Weight3295.06 g/mol
Exact Mass3296.97
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)ccc31)c1cc(C)c(C)cc1-2.CCCCCOc1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1OCCCCC.Cc1cc2c3c(nccc3c1F)-c1[c-]ccc(F)c1C2(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc2ccccc12
InChIInChI=1S/C52H48NO2.C31H34NO2.C19H14F2N.C18H13FN.C14H9N2.2C12H14N3.5Ir/c1-5-7-13-26-54-49-32-44-42-28-34(3)35(4)29-47(42)52(48(44)33-50(49)55-27-14-8-6-2)45-21-12-11-20-41(45)43-31-38(22-23-46(43)52)37-17-15-18-39(30-37)51-40-19-10-9-16-36(40)24-25-53-51;1-3-5-9-20-33-29-17-16-26(23-30(29)34-21-10-6-4-2)25-13-11-14-27(22-25)31-28-15-8-7-12-24(28)18-19-32-31;1-10-9-13-15-11(17(10)21)7-8-22-18(15)12-5-4-6-14(20)16(12)19(13,2)3;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)15-10-16-14;2*1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;;;;;/h9-12,15-17,19-25,28-33H,5-8,13-14,26-27H2,1-4H3;7-8,11-13,15-19,22-23H,3-6,9-10,20-21H2,1-2H3;4,6-9H,1-3H3;3-5,7-10H,1-2H3;1-6,8-10H;2*4-8H,1-3H3;;;;;/q7*-1;;;;;
InChIKeyUKIWKUGRGFZOBJ-UHFFFAOYSA-N
XLogP39.26
TPSA194.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003295.06
LogP ≤ 539.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162248074?
The IUPAC name of CID 162248074 (CID 162248074) is not available.
What is the SMILES notation for CID 162248074?
The canonical SMILES for CID 162248074 is CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)ccc31)c1cc(C)c(C)cc1-2.CCCCCOc1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1OCCCCC.Cc1cc2c3c(nccc3c1F)-c1[c-]ccc(F)c1C2(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc2ccccc12.
What is the InChIKey of CID 162248074?
The InChIKey is UKIWKUGRGFZOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48NO2.C31H34NO2.C19H14F2N.C18H13FN.C14H9N2.2C12H14N3.5Ir/c1-5-7-13-26-54-49-32-44-42-28-34(3)35(4)29-47(42)52(48(44)33-50(49)55-27-14-8-6-2)45-21-12-11-20-41(45)43-31-38(22-23-46(43)52)37-17-15-18-39(30-37)51-40-19-10-9-16-36(40)24-25-53-51;1-3-5-9-20-33-29-17-16-26(23-30(29)34-21-10-6-4-2)25-13-11-14-27(22-25)31-28-15-8-7-12-24(28)18-19-32-31;1-10-9-13-15-11(17(10)21)7-8-22-18(15)12-5-4-6-14(20)16(12)19(13,2)3;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)15-10-16-14;2*1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;;;;;/h9-12,15-17,19-25,28-33H,5-8,13-14,26-27H2,1-4H3;7-8,11-13,15-19,22-23H,3-6,9-10,20-21H2,1-2H3;4,6-9H,1-3H3;3-5,7-10H,1-2H3;1-6,8-10H;2*4-8H,1-3H3;;;;;/q7*-1;;;;;.
What are the key properties of CID 162248074?
CID 162248074 has a molecular weight of 3295.06 g/mol, XLogP of 39.26, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162248074 is sourced from PubChem (CID 162248074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).