CID 163645272

C126H97Ir6N11O2-6 — CID 163645272

IUPAC—
SMILESCC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)-c1ccc[c-]c1C1=NN=[N+](c3c(C)cccc3C)C12.[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/C23H19N3.C23H15N2.C19H13N2.C18H14N.C15H10N.C12H10N.C11H8N.C5H8O2.6Ir/c1-14-11-12-19-20(13-14)17-9-4-5-10-18(17)21-23(19)26(25-24-21)22-15(2)7-6-8-16(22)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;;;;;;/h4-9,11-13,23H,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;;;;;;/q;6*-1;;;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,8D,9D;;;;;;;
InChIKeySMZALSWMUBABRG-VYFMBPJASA-N
MW2958.59 g/mol
LogP30.26
Rot. Bonds9

About CID 163645272

CID 163645272 (PubChem CID 163645272) has the molecular formula C126H97Ir6N11O2-6 and a molecular weight of 2958.59 g/mol.

Molecular Properties

Compound NameCID 163645272
PubChem CID163645272
Molecular FormulaC126H97Ir6N11O2-6
Molecular Weight2958.59 g/mol
Exact Mass2961.61
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)-c1ccc[c-]c1C1=NN=[N+](c3c(C)cccc3C)C12.[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/C23H19N3.C23H15N2.C19H13N2.C18H14N.C15H10N.C12H10N.C11H8N.C5H8O2.6Ir/c1-14-11-12-19-20(13-14)17-9-4-5-10-18(17)21-23(19)26(25-24-21)22-15(2)7-6-8-16(22)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;;;;;;/h4-9,11-13,23H,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;;;;;;/q;6*-1;;;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,8D,9D;;;;;;;
InChIKeySMZALSWMUBABRG-VYFMBPJASA-N
XLogP30.26
TPSA152.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002958.59
LogP ≤ 530.26
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163645272?
The IUPAC name of CID 163645272 (CID 163645272) is not available.
What is the SMILES notation for CID 163645272?
The canonical SMILES for CID 163645272 is CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)-c1ccc[c-]c1C1=NN=[N+](c3c(C)cccc3C)C12.[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 163645272?
The InChIKey is SMZALSWMUBABRG-VYFMBPJASA-N. The full InChI is InChI=1S/C23H19N3.C23H15N2.C19H13N2.C18H14N.C15H10N.C12H10N.C11H8N.C5H8O2.6Ir/c1-14-11-12-19-20(13-14)17-9-4-5-10-18(17)21-23(19)26(25-24-21)22-15(2)7-6-8-16(22)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;;;;;;/h4-9,11-13,23H,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;;;;;;/q;6*-1;;;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,8D,9D;;;;;;;.
What are the key properties of CID 163645272?
CID 163645272 has a molecular weight of 2958.59 g/mol, XLogP of 30.26, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163645272 is sourced from PubChem (CID 163645272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).