CID 157452461

C166H164Ir3N6O6-6 — CID 157452461

IUPAC—
SMILESCC(O)=CC(=O)CCCCCCCCc1cccc(-c2ccnc(-c3[c-]cccc3)c2)c1.CCC(CC)C(=O)C=C(O)C(CC)CC.O=C1C=C(O)CCCc2ccc(cc2)CCc2cc(nc3ccccc23)-c2[c-]ccc(c2)CCc2ccc(cc2)CCc2cc[c-]c(c2)-c2cc(c3ccccc3n2)CCc2ccc(cc2)CCC1.[Ir].[Ir].[Ir].[c-]1ccc(CCCCCCCCc2cc[c-]c(-c3cc(-c4ccccc4)ccn3)c2)cc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C65H58N2O2.C42H38N2.C29H32NO2.C17H12N.C13H24O2.3Ir/c68-58-15-7-9-46-21-25-50(26-22-46)37-39-54-43-64(66-62-19-3-1-17-60(54)62)56-13-5-11-52(41-56)35-33-48-29-31-49(32-30-48)34-36-53-12-6-14-57(42-53)65-44-55(61-18-2-4-20-63(61)67-65)40-38-51-27-23-47(24-28-51)10-8-16-59(69)45-58;1(3-7-15-33-17-13-23-39(29-33)41-31-37(25-27-43-41)35-19-9-5-10-20-35)2-4-8-16-34-18-14-24-40(30-34)42-32-38(26-28-44-42)36-21-11-6-12-22-36;1-23(31)20-28(32)17-10-5-3-2-4-7-12-24-13-11-16-26(21-24)27-18-19-30-29(22-27)25-14-8-6-9-15-25;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h1-6,11-12,17-32,41-45,68H,7-10,15-16,33-40H2;5-6,9-14,17-22,25-32H,1-4,7-8,15-16H2;6,8-9,11,13-14,16,18-22,31H,2-5,7,10,12,17H2,1H3;1-9,11-13H;9-11,14H,5-8H2,1-4H3;;;/q2*-2;2*-1;;;;
InChIKeyHQFPFBQODZQDBT-UHFFFAOYSA-N
MW2915.82 g/mol
LogP41.00
Rot. Bonds34

About CID 157452461

CID 157452461 (PubChem CID 157452461) has the molecular formula C166H164Ir3N6O6-6 and a molecular weight of 2915.82 g/mol.

Molecular Properties

Compound NameCID 157452461
PubChem CID157452461
Molecular FormulaC166H164Ir3N6O6-6
Molecular Weight2915.82 g/mol
Exact Mass2916.16
IUPAC Name—
SMILESCC(O)=CC(=O)CCCCCCCCc1cccc(-c2ccnc(-c3[c-]cccc3)c2)c1.CCC(CC)C(=O)C=C(O)C(CC)CC.O=C1C=C(O)CCCc2ccc(cc2)CCc2cc(nc3ccccc23)-c2[c-]ccc(c2)CCc2ccc(cc2)CCc2cc[c-]c(c2)-c2cc(c3ccccc3n2)CCc2ccc(cc2)CCC1.[Ir].[Ir].[Ir].[c-]1ccc(CCCCCCCCc2cc[c-]c(-c3cc(-c4ccccc4)ccn3)c2)cc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C65H58N2O2.C42H38N2.C29H32NO2.C17H12N.C13H24O2.3Ir/c68-58-15-7-9-46-21-25-50(26-22-46)37-39-54-43-64(66-62-19-3-1-17-60(54)62)56-13-5-11-52(41-56)35-33-48-29-31-49(32-30-48)34-36-53-12-6-14-57(42-53)65-44-55(61-18-2-4-20-63(61)67-65)40-38-51-27-23-47(24-28-51)10-8-16-59(69)45-58;1(3-7-15-33-17-13-23-39(29-33)41-31-37(25-27-43-41)35-19-9-5-10-20-35)2-4-8-16-34-18-14-24-40(30-34)42-32-38(26-28-44-42)36-21-11-6-12-22-36;1-23(31)20-28(32)17-10-5-3-2-4-7-12-24-13-11-16-26(21-24)27-18-19-30-29(22-27)25-14-8-6-9-15-25;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h1-6,11-12,17-32,41-45,68H,7-10,15-16,33-40H2;5-6,9-14,17-22,25-32H,1-4,7-8,15-16H2;6,8-9,11,13-14,16,18-22,31H,2-5,7,10,12,17H2,1H3;1-9,11-13H;9-11,14H,5-8H2,1-4H3;;;/q2*-2;2*-1;;;;
InChIKeyHQFPFBQODZQDBT-UHFFFAOYSA-N
XLogP41.00
TPSA189.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002915.82
LogP ≤ 541.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 157452461?
The IUPAC name of CID 157452461 (CID 157452461) is not available.
What is the SMILES notation for CID 157452461?
The canonical SMILES for CID 157452461 is CC(O)=CC(=O)CCCCCCCCc1cccc(-c2ccnc(-c3[c-]cccc3)c2)c1.CCC(CC)C(=O)C=C(O)C(CC)CC.O=C1C=C(O)CCCc2ccc(cc2)CCc2cc(nc3ccccc23)-c2[c-]ccc(c2)CCc2ccc(cc2)CCc2cc[c-]c(c2)-c2cc(c3ccccc3n2)CCc2ccc(cc2)CCC1.[Ir].[Ir].[Ir].[c-]1ccc(CCCCCCCCc2cc[c-]c(-c3cc(-c4ccccc4)ccn3)c2)cc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of CID 157452461?
The InChIKey is HQFPFBQODZQDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58N2O2.C42H38N2.C29H32NO2.C17H12N.C13H24O2.3Ir/c68-58-15-7-9-46-21-25-50(26-22-46)37-39-54-43-64(66-62-19-3-1-17-60(54)62)56-13-5-11-52(41-56)35-33-48-29-31-49(32-30-48)34-36-53-12-6-14-57(42-53)65-44-55(61-18-2-4-20-63(61)67-65)40-38-51-27-23-47(24-28-51)10-8-16-59(69)45-58;1(3-7-15-33-17-13-23-39(29-33)41-31-37(25-27-43-41)35-19-9-5-10-20-35)2-4-8-16-34-18-14-24-40(30-34)42-32-38(26-28-44-42)36-21-11-6-12-22-36;1-23(31)20-28(32)17-10-5-3-2-4-7-12-24-13-11-16-26(21-24)27-18-19-30-29(22-27)25-14-8-6-9-15-25;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h1-6,11-12,17-32,41-45,68H,7-10,15-16,33-40H2;5-6,9-14,17-22,25-32H,1-4,7-8,15-16H2;6,8-9,11,13-14,16,18-22,31H,2-5,7,10,12,17H2,1H3;1-9,11-13H;9-11,14H,5-8H2,1-4H3;;;/q2*-2;2*-1;;;;.
What are the key properties of CID 157452461?
CID 157452461 has a molecular weight of 2915.82 g/mol, XLogP of 41.00, 34 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157452461 is sourced from PubChem (CID 157452461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).