CID 159554814

C116H112Ir4N8O12-4 — CID 159554814

IUPAC—
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(-c2cnc3c4[c-]cc(C)cc4c4cc(C)ccc4c3n2)cc1.Cc1cccc(-c2cnc3c4[c-]cc(C)cc4c4cc(C)ccc4c3n2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)OCO4)nc1c1ccccc21.[c-]1cccc2c1c1ncc(-c3ccccc3)nc1c1cc3c(cc21)OCO3
InChIInChI=1S/2C25H19N2.2C23H13N2O2.4C5H12O2.4Ir/c1-15-4-8-18(9-5-15)23-14-26-24-19-10-6-16(2)12-21(19)22-13-17(3)7-11-20(22)25(24)27-23;1-15-5-4-6-18(11-15)23-14-26-24-19-9-7-16(2)12-21(19)22-13-17(3)8-10-20(22)25(24)27-23;1-3-7-17-15(5-1)16-6-2-4-8-18(16)23-22(17)24-12-19(25-23)14-9-10-20-21(11-14)27-13-26-20;1-2-6-14(7-3-1)19-12-24-22-16-9-5-4-8-15(16)17-10-20-21(27-13-26-20)11-18(17)23(22)25-19;4*1-4(6)3-5(2)7;;;;/h4-9,11-14H,1-3H3;4-8,10-14H,1-3H3;1-6,8-12H,13H2;1-8,10-12H,13H2;4*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyHYXZCOXUBSAZQB-UHFFFAOYSA-N
MW2579.08 g/mol
LogP23.46
Rot. Bonds12

About CID 159554814

CID 159554814 (PubChem CID 159554814) has the molecular formula C116H112Ir4N8O12-4 and a molecular weight of 2579.08 g/mol.

Molecular Properties

Compound NameCID 159554814
PubChem CID159554814
Molecular FormulaC116H112Ir4N8O12-4
Molecular Weight2579.08 g/mol
Exact Mass2580.69
IUPAC Name—
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(-c2cnc3c4[c-]cc(C)cc4c4cc(C)ccc4c3n2)cc1.Cc1cccc(-c2cnc3c4[c-]cc(C)cc4c4cc(C)ccc4c3n2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)OCO4)nc1c1ccccc21.[c-]1cccc2c1c1ncc(-c3ccccc3)nc1c1cc3c(cc21)OCO3
InChIInChI=1S/2C25H19N2.2C23H13N2O2.4C5H12O2.4Ir/c1-15-4-8-18(9-5-15)23-14-26-24-19-10-6-16(2)12-21(19)22-13-17(3)7-11-20(22)25(24)27-23;1-15-5-4-6-18(11-15)23-14-26-24-19-9-7-16(2)12-21(19)22-13-17(3)8-10-20(22)25(24)27-23;1-3-7-17-15(5-1)16-6-2-4-8-18(16)23-22(17)24-12-19(25-23)14-9-10-20-21(11-14)27-13-26-20;1-2-6-14(7-3-1)19-12-24-22-16-9-5-4-8-15(16)17-10-20-21(27-13-26-20)11-18(17)23(22)25-19;4*1-4(6)3-5(2)7;;;;/h4-9,11-14H,1-3H3;4-8,10-14H,1-3H3;1-6,8-12H,13H2;1-8,10-12H,13H2;4*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyHYXZCOXUBSAZQB-UHFFFAOYSA-N
XLogP23.46
TPSA301.88 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002579.08
LogP ≤ 523.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159554814?
The IUPAC name of CID 159554814 (CID 159554814) is not available.
What is the SMILES notation for CID 159554814?
The canonical SMILES for CID 159554814 is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(-c2cnc3c4[c-]cc(C)cc4c4cc(C)ccc4c3n2)cc1.Cc1cccc(-c2cnc3c4[c-]cc(C)cc4c4cc(C)ccc4c3n2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)OCO4)nc1c1ccccc21.[c-]1cccc2c1c1ncc(-c3ccccc3)nc1c1cc3c(cc21)OCO3.
What is the InChIKey of CID 159554814?
The InChIKey is HYXZCOXUBSAZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19N2.2C23H13N2O2.4C5H12O2.4Ir/c1-15-4-8-18(9-5-15)23-14-26-24-19-10-6-16(2)12-21(19)22-13-17(3)7-11-20(22)25(24)27-23;1-15-5-4-6-18(11-15)23-14-26-24-19-9-7-16(2)12-21(19)22-13-17(3)8-10-20(22)25(24)27-23;1-3-7-17-15(5-1)16-6-2-4-8-18(16)23-22(17)24-12-19(25-23)14-9-10-20-21(11-14)27-13-26-20;1-2-6-14(7-3-1)19-12-24-22-16-9-5-4-8-15(16)17-10-20-21(27-13-26-20)11-18(17)23(22)25-19;4*1-4(6)3-5(2)7;;;;/h4-9,11-14H,1-3H3;4-8,10-14H,1-3H3;1-6,8-12H,13H2;1-8,10-12H,13H2;4*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of CID 159554814?
CID 159554814 has a molecular weight of 2579.08 g/mol, XLogP of 23.46, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159554814 is sourced from PubChem (CID 159554814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).