CID 157485073

C178H164F3Ir6N13O6-8 — CID 157485073

IUPAC—
SMILESCC(=O)C=C(C)O.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].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12
InChIInChI=1S/C52H48NO2.C31H34NO2.C19H14F2N.C18H13FN.C15H10N.C14H9N2.2C12H14N3.C5H8O2.6Ir/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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;1-4(6)3-5(2)7;;;;;;/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;1-7,9-11H;1-6,8-10H;2*4-8H,1-3H3;3,6H,1-2H3;;;;;;/q8*-1;;;;;;;
InChIKeySFZDAXJJOOBXOI-UHFFFAOYSA-N
MW3791.65 g/mol
LogP44.00
Rot. Bonds29

About CID 157485073

CID 157485073 (PubChem CID 157485073) has the molecular formula C178H164F3Ir6N13O6-8 and a molecular weight of 3791.65 g/mol.

Molecular Properties

Compound NameCID 157485073
PubChem CID157485073
Molecular FormulaC178H164F3Ir6N13O6-8
Molecular Weight3791.65 g/mol
Exact Mass3794.07
IUPAC Name—
SMILESCC(=O)C=C(C)O.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].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12
InChIInChI=1S/C52H48NO2.C31H34NO2.C19H14F2N.C18H13FN.C15H10N.C14H9N2.2C12H14N3.C5H8O2.6Ir/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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;1-4(6)3-5(2)7;;;;;;/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;1-7,9-11H;1-6,8-10H;2*4-8H,1-3H3;3,6H,1-2H3;;;;;;/q8*-1;;;;;;;
InChIKeySFZDAXJJOOBXOI-UHFFFAOYSA-N
XLogP44.00
TPSA244.21 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003791.65
LogP ≤ 544.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 157485073?
The IUPAC name of CID 157485073 (CID 157485073) is not available.
What is the SMILES notation for CID 157485073?
The canonical SMILES for CID 157485073 is CC(=O)C=C(C)O.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].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12.
What is the InChIKey of CID 157485073?
The InChIKey is SFZDAXJJOOBXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48NO2.C31H34NO2.C19H14F2N.C18H13FN.C15H10N.C14H9N2.2C12H14N3.C5H8O2.6Ir/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;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;1-4(6)3-5(2)7;;;;;;/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;1-7,9-11H;1-6,8-10H;2*4-8H,1-3H3;3,6H,1-2H3;;;;;;/q8*-1;;;;;;;.
What are the key properties of CID 157485073?
CID 157485073 has a molecular weight of 3791.65 g/mol, XLogP of 44.00, 29 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157485073 is sourced from PubChem (CID 157485073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).