CID 162205882

C175H176FIr5N12O5-7 — CID 162205882

IUPAC—
SMILESCC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCCCCCCCCCOc1cc(-c2cc[c-]c(-c3nccc4ccccc34)c2)ccc1OCCCCC.CCCCCCCCCCOc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.CCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)ccc31)c1cc(C)c(C)cc1-2.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc2ccccc12
InChIInChI=1S/C52H48NO2.C36H44NO2.C31H34NO.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;1-3-5-7-8-9-10-11-15-26-39-35-28-31(21-22-34(35)38-25-14-6-4-2)30-18-16-19-32(27-30)36-33-20-13-12-17-29(33)23-24-37-36;1-2-3-4-5-6-7-8-11-22-33-29-18-13-16-27(24-29)26-15-12-17-28(23-26)31-30-19-10-9-14-25(30)20-21-32-31;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;12-13,16-18,20-24,27-28H,3-11,14-15,25-26H2,1-2H3;9-10,12-16,18-21,23-24H,2-8,11,22H2,1H3;3-5,7-10H,1-2H3;1-6,8-10H;2*4-8H,1-3H3;;;;;/q7*-1;;;;;
InChIKeyPOACCGNHYYHWSS-UHFFFAOYSA-N
MW3507.49 g/mol
LogP45.17
Rot. Bonds44

About CID 162205882

CID 162205882 (PubChem CID 162205882) has the molecular formula C175H176FIr5N12O5-7 and a molecular weight of 3507.49 g/mol.

Molecular Properties

Compound NameCID 162205882
PubChem CID162205882
Molecular FormulaC175H176FIr5N12O5-7
Molecular Weight3507.49 g/mol
Exact Mass3509.21
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCCCCCCCCCOc1cc(-c2cc[c-]c(-c3nccc4ccccc34)c2)ccc1OCCCCC.CCCCCCCCCCOc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.CCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)ccc31)c1cc(C)c(C)cc1-2.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc2ccccc12
InChIInChI=1S/C52H48NO2.C36H44NO2.C31H34NO.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;1-3-5-7-8-9-10-11-15-26-39-35-28-31(21-22-34(35)38-25-14-6-4-2)30-18-16-19-32(27-30)36-33-20-13-12-17-29(33)23-24-37-36;1-2-3-4-5-6-7-8-11-22-33-29-18-13-16-27(24-29)26-15-12-17-28(23-26)31-30-19-10-9-14-25(30)20-21-32-31;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;12-13,16-18,20-24,27-28H,3-11,14-15,25-26H2,1-2H3;9-10,12-16,18-21,23-24H,2-8,11,22H2,1H3;3-5,7-10H,1-2H3;1-6,8-10H;2*4-8H,1-3H3;;;;;/q7*-1;;;;;
InChIKeyPOACCGNHYYHWSS-UHFFFAOYSA-N
XLogP45.17
TPSA203.25 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003507.49
LogP ≤ 545.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 162205882?
The IUPAC name of CID 162205882 (CID 162205882) is not available.
What is the SMILES notation for CID 162205882?
The canonical SMILES for CID 162205882 is CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CCCCCCCCCCOc1cc(-c2cc[c-]c(-c3nccc4ccccc34)c2)ccc1OCCCCC.CCCCCCCCCCOc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.CCCCCOc1cc2c(cc1OCCCCC)C1(c3ccccc3-c3cc(-c4cc[c-]c(-c5nccc6ccccc56)c4)ccc31)c1cc(C)c(C)cc1-2.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc2ccccc12.
What is the InChIKey of CID 162205882?
The InChIKey is POACCGNHYYHWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48NO2.C36H44NO2.C31H34NO.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;1-3-5-7-8-9-10-11-15-26-39-35-28-31(21-22-34(35)38-25-14-6-4-2)30-18-16-19-32(27-30)36-33-20-13-12-17-29(33)23-24-37-36;1-2-3-4-5-6-7-8-11-22-33-29-18-13-16-27(24-29)26-15-12-17-28(23-26)31-30-19-10-9-14-25(30)20-21-32-31;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;12-13,16-18,20-24,27-28H,3-11,14-15,25-26H2,1-2H3;9-10,12-16,18-21,23-24H,2-8,11,22H2,1H3;3-5,7-10H,1-2H3;1-6,8-10H;2*4-8H,1-3H3;;;;;/q7*-1;;;;;.
What are the key properties of CID 162205882?
CID 162205882 has a molecular weight of 3507.49 g/mol, XLogP of 45.17, 44 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162205882 is sourced from PubChem (CID 162205882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).