CID 172545523

C82H94IrN2O4-2 — CID 172545523

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir]
InChIInChI=1S/C34H34NO.C33H32NO.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;/i14D;15D;;
InChIKeyGJBZKIUOTRYJCB-YKRAAFDYSA-N
MW1365.89 g/mol
LogP23.54
Rot. Bonds11

About CID 172545523

CID 172545523 (PubChem CID 172545523) has the molecular formula C82H94IrN2O4-2 and a molecular weight of 1365.89 g/mol.

Molecular Properties

Compound NameCID 172545523
PubChem CID172545523
Molecular FormulaC82H94IrN2O4-2
Molecular Weight1365.89 g/mol
Exact Mass1365.70
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir]
InChIInChI=1S/C34H34NO.C33H32NO.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;/i14D;15D;;
InChIKeyGJBZKIUOTRYJCB-YKRAAFDYSA-N
XLogP23.54
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.89
LogP ≤ 523.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 172545523?
The IUPAC name of CID 172545523 (CID 172545523) is not available.
What is the SMILES notation for CID 172545523?
The canonical SMILES for CID 172545523 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir].
What is the InChIKey of CID 172545523?
The InChIKey is GJBZKIUOTRYJCB-YKRAAFDYSA-N. The full InChI is InChI=1S/C34H34NO.C33H32NO.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;7-15,17H,18-19H2,1-6H3;11,16H,7-10H2,1-6H3;/q2*-1;;/b;;12-11-;/i14D;15D;;.
What are the key properties of CID 172545523?
CID 172545523 has a molecular weight of 1365.89 g/mol, XLogP of 23.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172545523 is sourced from PubChem (CID 172545523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).