CID 161414158

C127H97Ir6N10O2-7 — CID 161414158

IUPAC—
SMILESCC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[2H]c1[c-]c(-c2nc([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1cccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1cccc2ccccc12
InChIInChI=1S/C24H19N2.C23H15N2.C19H13N2.C18H14N.C15H10N.C12H10N.C11H8N.C5H8O2.6Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-2-10-18(11-3-1)23-24-20-14-6-7-15-22(20)25(23)21-16-8-12-17-9-4-5-13-19(17)21;1-2-8-16(9-3-1)19-20-13-14-21(19)18-12-6-10-15-7-4-5-11-17(15)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;;;;/h4-9,11-14H,1-3H3;1-10,12-16H;1-8,10-14H;3-6,8-11H,1-2H3;1-7,9-11H;2-5,7-9H,1H3;1-6,8-9H;3,6H,1-2H3;;;;;;/q7*-1;;;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,8D,9D;;;;;;;
InChIKeyYULCILNLPUOIEU-VYFMBPJASA-N
MW2956.59 g/mol
LogP30.64
Rot. Bonds9

About CID 161414158

CID 161414158 (PubChem CID 161414158) has the molecular formula C127H97Ir6N10O2-7 and a molecular weight of 2956.59 g/mol.

Molecular Properties

Compound NameCID 161414158
PubChem CID161414158
Molecular FormulaC127H97Ir6N10O2-7
Molecular Weight2956.59 g/mol
Exact Mass2959.61
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[2H]c1[c-]c(-c2nc([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1cccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1cccc2ccccc12
InChIInChI=1S/C24H19N2.C23H15N2.C19H13N2.C18H14N.C15H10N.C12H10N.C11H8N.C5H8O2.6Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-2-10-18(11-3-1)23-24-20-14-6-7-15-22(20)25(23)21-16-8-12-17-9-4-5-13-19(17)21;1-2-8-16(9-3-1)19-20-13-14-21(19)18-12-6-10-15-7-4-5-11-17(15)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;;;;/h4-9,11-14H,1-3H3;1-10,12-16H;1-8,10-14H;3-6,8-11H,1-2H3;1-7,9-11H;2-5,7-9H,1H3;1-6,8-9H;3,6H,1-2H3;;;;;;/q7*-1;;;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,8D,9D;;;;;;;
InChIKeyYULCILNLPUOIEU-VYFMBPJASA-N
XLogP30.64
TPSA141.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002956.59
LogP ≤ 530.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 161414158?
The IUPAC name of CID 161414158 (CID 161414158) is not available.
What is the SMILES notation for CID 161414158?
The canonical SMILES for CID 161414158 is CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[2H]c1[c-]c(-c2nc([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1cccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1cccc2ccccc12.
What is the InChIKey of CID 161414158?
The InChIKey is YULCILNLPUOIEU-VYFMBPJASA-N. The full InChI is InChI=1S/C24H19N2.C23H15N2.C19H13N2.C18H14N.C15H10N.C12H10N.C11H8N.C5H8O2.6Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-2-10-18(11-3-1)23-24-20-14-6-7-15-22(20)25(23)21-16-8-12-17-9-4-5-13-19(17)21;1-2-8-16(9-3-1)19-20-13-14-21(19)18-12-6-10-15-7-4-5-11-17(15)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;;;;/h4-9,11-14H,1-3H3;1-10,12-16H;1-8,10-14H;3-6,8-11H,1-2H3;1-7,9-11H;2-5,7-9H,1H3;1-6,8-9H;3,6H,1-2H3;;;;;;/q7*-1;;;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,8D,9D;;;;;;;.
What are the key properties of CID 161414158?
CID 161414158 has a molecular weight of 2956.59 g/mol, XLogP of 30.64, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161414158 is sourced from PubChem (CID 161414158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).