CID 157113027

C157H170Ir3N6O8-6 — CID 157113027

IUPAC—
SMILESCC(O)=CC(=O)CCCOCCOCCc1ccnc(-c2[c-]cccc2)c1.O=C1C=C(O)CCCCCCCCc2cccc(c2)-c2ccnc(c2)-c2[c-]ccc(c2)CCCCCCCCc2cc[c-]c(c2)-c2cc(ccn2)-c2cccc(c2)CCCCCCCC1.O=C1C=C(O)CCCCCCCCc2cccc(c2)-c2ccnc(c2)-c2[c-]ccc(c2)CCc2ccc(cc2)CCc2cc[c-]c(c2)-c2cc(ccn2)-c2cccc(c2)CCCCCCCC1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C63H66N2O2.C61H70N2O2.C22H26NO4.C11H8N.3Ir/c66-60-27-11-7-3-1-5-9-17-50-19-13-23-54(41-50)56-37-39-64-62(45-56)58-25-15-21-52(43-58)35-33-48-29-31-49(32-30-48)34-36-53-22-16-26-59(44-53)63-46-57(38-40-65-63)55-24-14-20-51(42-55)18-10-6-2-4-8-12-28-61(67)47-60;64-58-35-17-11-5-3-9-13-23-48-27-19-31-52(41-48)54-37-39-62-60(45-54)56-33-21-29-50(43-56)25-15-7-1-2-8-16-26-51-30-22-34-57(44-51)61-46-55(38-40-63-61)53-32-20-28-49(42-53)24-14-10-4-6-12-18-36-59(65)47-58;1-18(24)16-21(25)8-5-12-26-14-15-27-13-10-19-9-11-23-22(17-19)20-6-3-2-4-7-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h13-16,19-24,29-32,37-47,66H,1-12,17-18,27-28,33-36H2;19-22,27-32,37-47,64H,1-18,23-26,35-36H2;2-4,6,9,11,16-17,24H,5,8,10,12-15H2,1H3;1-6,8-9H;;;/q2*-2;2*-1;;;
InChIKeyDFYUXNVGMQOPPQ-UHFFFAOYSA-N
MW2845.77 g/mol
LogP38.81
Rot. Bonds13

About CID 157113027

CID 157113027 (PubChem CID 157113027) has the molecular formula C157H170Ir3N6O8-6 and a molecular weight of 2845.77 g/mol.

Molecular Properties

Compound NameCID 157113027
PubChem CID157113027
Molecular FormulaC157H170Ir3N6O8-6
Molecular Weight2845.77 g/mol
Exact Mass2846.20
IUPAC Name—
SMILESCC(O)=CC(=O)CCCOCCOCCc1ccnc(-c2[c-]cccc2)c1.O=C1C=C(O)CCCCCCCCc2cccc(c2)-c2ccnc(c2)-c2[c-]ccc(c2)CCCCCCCCc2cc[c-]c(c2)-c2cc(ccn2)-c2cccc(c2)CCCCCCCC1.O=C1C=C(O)CCCCCCCCc2cccc(c2)-c2ccnc(c2)-c2[c-]ccc(c2)CCc2ccc(cc2)CCc2cc[c-]c(c2)-c2cc(ccn2)-c2cccc(c2)CCCCCCCC1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C63H66N2O2.C61H70N2O2.C22H26NO4.C11H8N.3Ir/c66-60-27-11-7-3-1-5-9-17-50-19-13-23-54(41-50)56-37-39-64-62(45-56)58-25-15-21-52(43-58)35-33-48-29-31-49(32-30-48)34-36-53-22-16-26-59(44-53)63-46-57(38-40-65-63)55-24-14-20-51(42-55)18-10-6-2-4-8-12-28-61(67)47-60;64-58-35-17-11-5-3-9-13-23-48-27-19-31-52(41-48)54-37-39-62-60(45-54)56-33-21-29-50(43-56)25-15-7-1-2-8-16-26-51-30-22-34-57(44-51)61-46-55(38-40-63-61)53-32-20-28-49(42-53)24-14-10-4-6-12-18-36-59(65)47-58;1-18(24)16-21(25)8-5-12-26-14-15-27-13-10-19-9-11-23-22(17-19)20-6-3-2-4-7-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h13-16,19-24,29-32,37-47,66H,1-12,17-18,27-28,33-36H2;19-22,27-32,37-47,64H,1-18,23-26,35-36H2;2-4,6,9,11,16-17,24H,5,8,10,12-15H2,1H3;1-6,8-9H;;;/q2*-2;2*-1;;;
InChIKeyDFYUXNVGMQOPPQ-UHFFFAOYSA-N
XLogP38.81
TPSA207.70 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002845.77
LogP ≤ 538.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 157113027?
The IUPAC name of CID 157113027 (CID 157113027) is not available.
What is the SMILES notation for CID 157113027?
The canonical SMILES for CID 157113027 is CC(O)=CC(=O)CCCOCCOCCc1ccnc(-c2[c-]cccc2)c1.O=C1C=C(O)CCCCCCCCc2cccc(c2)-c2ccnc(c2)-c2[c-]ccc(c2)CCCCCCCCc2cc[c-]c(c2)-c2cc(ccn2)-c2cccc(c2)CCCCCCCC1.O=C1C=C(O)CCCCCCCCc2cccc(c2)-c2ccnc(c2)-c2[c-]ccc(c2)CCc2ccc(cc2)CCc2cc[c-]c(c2)-c2cc(ccn2)-c2cccc(c2)CCCCCCCC1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 157113027?
The InChIKey is DFYUXNVGMQOPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66N2O2.C61H70N2O2.C22H26NO4.C11H8N.3Ir/c66-60-27-11-7-3-1-5-9-17-50-19-13-23-54(41-50)56-37-39-64-62(45-56)58-25-15-21-52(43-58)35-33-48-29-31-49(32-30-48)34-36-53-22-16-26-59(44-53)63-46-57(38-40-65-63)55-24-14-20-51(42-55)18-10-6-2-4-8-12-28-61(67)47-60;64-58-35-17-11-5-3-9-13-23-48-27-19-31-52(41-48)54-37-39-62-60(45-54)56-33-21-29-50(43-56)25-15-7-1-2-8-16-26-51-30-22-34-57(44-51)61-46-55(38-40-63-61)53-32-20-28-49(42-53)24-14-10-4-6-12-18-36-59(65)47-58;1-18(24)16-21(25)8-5-12-26-14-15-27-13-10-19-9-11-23-22(17-19)20-6-3-2-4-7-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h13-16,19-24,29-32,37-47,66H,1-12,17-18,27-28,33-36H2;19-22,27-32,37-47,64H,1-18,23-26,35-36H2;2-4,6,9,11,16-17,24H,5,8,10,12-15H2,1H3;1-6,8-9H;;;/q2*-2;2*-1;;;.
What are the key properties of CID 157113027?
CID 157113027 has a molecular weight of 2845.77 g/mol, XLogP of 38.81, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157113027 is sourced from PubChem (CID 157113027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).