CID 159115977

C259H239FIr11N16O13-14 — CID 159115977

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CCCCCCCCCCOc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.COc1ccc(N(c2ccc(OC)cc2)c2cc[c-]c(-c3[c-]cccc3)c2)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nc3cccc(C)c3cc2C)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12
InChIInChI=1S/C31H34NO.C26H21NO2.C19H18N.C18H13FN.C18H14N.C17H14N.C17H12N.3C15H10N.C14H9N2.C12H14N3.C11H8N.C11H20O2.4C5H8O2.11Ir/c1-2-3-4-5-6-7-8-11-22-33-29-18-13-16-27(24-29)26-15-12-17-28(23-26)31-30-19-10-9-14-25(30)20-21-32-31;1-28-25-15-11-22(12-16-25)27(23-13-17-26(29-2)18-14-23)24-10-6-9-21(19-24)20-7-4-3-5-8-20;1-12-8-13(2)10-16(9-12)19-15(4)11-17-14(3)6-5-7-18(17)20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;3*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;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;4*1-4(6)3-5(2)7;;;;;;;;;;;/h9-10,12-16,18-21,23-24H,2-8,11,22H2,1H3;3-7,10-19H,1-2H3;5-9,11H,1-4H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-10H,1-2H3;1-9,11-13H;3*1-7,9-11H;1-6,8-10H;4-8H,1-3H3;1-6,8-9H;7,12H,1-6H3;4*3,6H,1-2H3;;;;;;;;;;;/q-1;-2;11*-1;;;;;;;;;;;;;;;;
InChIKeyQBSVVEAUHQSFFV-UHFFFAOYSA-N
MW5917.25 g/mol
LogP63.98
Rot. Bonds33

About CID 159115977

CID 159115977 (PubChem CID 159115977) has the molecular formula C259H239FIr11N16O13-14 and a molecular weight of 5917.25 g/mol.

Molecular Properties

Compound NameCID 159115977
PubChem CID159115977
Molecular FormulaC259H239FIr11N16O13-14
Molecular Weight5917.25 g/mol
Exact Mass5922.45
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CCCCCCCCCCOc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.COc1ccc(N(c2ccc(OC)cc2)c2cc[c-]c(-c3[c-]cccc3)c2)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nc3cccc(C)c3cc2C)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12
InChIInChI=1S/C31H34NO.C26H21NO2.C19H18N.C18H13FN.C18H14N.C17H14N.C17H12N.3C15H10N.C14H9N2.C12H14N3.C11H8N.C11H20O2.4C5H8O2.11Ir/c1-2-3-4-5-6-7-8-11-22-33-29-18-13-16-27(24-29)26-15-12-17-28(23-26)31-30-19-10-9-14-25(30)20-21-32-31;1-28-25-15-11-22(12-16-25)27(23-13-17-26(29-2)18-14-23)24-10-6-9-21(19-24)20-7-4-3-5-8-20;1-12-8-13(2)10-16(9-12)19-15(4)11-17-14(3)6-5-7-18(17)20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;3*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;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;4*1-4(6)3-5(2)7;;;;;;;;;;;/h9-10,12-16,18-21,23-24H,2-8,11,22H2,1H3;3-7,10-19H,1-2H3;5-9,11H,1-4H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-10H,1-2H3;1-9,11-13H;3*1-7,9-11H;1-6,8-10H;4-8H,1-3H3;1-6,8-9H;7,12H,1-6H3;4*3,6H,1-2H3;;;;;;;;;;;/q-1;-2;11*-1;;;;;;;;;;;;;;;;
InChIKeyQBSVVEAUHQSFFV-UHFFFAOYSA-N
XLogP63.98
TPSA411.99 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms300
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005917.25
LogP ≤ 563.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

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Frequently Asked Questions

What is the IUPAC name of CID 159115977?
The IUPAC name of CID 159115977 (CID 159115977) is not available.
What is the SMILES notation for CID 159115977?
The canonical SMILES for CID 159115977 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.CCCCCCCCCCOc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.COc1ccc(N(c2ccc(OC)cc2)c2cc[c-]c(-c3[c-]cccc3)c2)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nc3cccc(C)c3cc2C)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1ncnc2ccccc12.
What is the InChIKey of CID 159115977?
The InChIKey is QBSVVEAUHQSFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34NO.C26H21NO2.C19H18N.C18H13FN.C18H14N.C17H14N.C17H12N.3C15H10N.C14H9N2.C12H14N3.C11H8N.C11H20O2.4C5H8O2.11Ir/c1-2-3-4-5-6-7-8-11-22-33-29-18-13-16-27(24-29)26-15-12-17-28(23-26)31-30-19-10-9-14-25(30)20-21-32-31;1-28-25-15-11-22(12-16-25)27(23-13-17-26(29-2)18-14-23)24-10-6-9-21(19-24)20-7-4-3-5-8-20;1-12-8-13(2)10-16(9-12)19-15(4)11-17-14(3)6-5-7-18(17)20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;3*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;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;4*1-4(6)3-5(2)7;;;;;;;;;;;/h9-10,12-16,18-21,23-24H,2-8,11,22H2,1H3;3-7,10-19H,1-2H3;5-9,11H,1-4H3;3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-10H,1-2H3;1-9,11-13H;3*1-7,9-11H;1-6,8-10H;4-8H,1-3H3;1-6,8-9H;7,12H,1-6H3;4*3,6H,1-2H3;;;;;;;;;;;/q-1;-2;11*-1;;;;;;;;;;;;;;;;.
What are the key properties of CID 159115977?
CID 159115977 has a molecular weight of 5917.25 g/mol, XLogP of 63.98, 33 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159115977 is sourced from PubChem (CID 159115977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).