CID 158760033

C145H116F3Ir3N9O4+ — CID 158760033

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1c[c-]c(-c2[c-]cccc2)cc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C25H21N2.C24H17N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C13H10.2C5H8O2.3Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;2*1-4(6)3-5(2)7;;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;1-17H,18H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;/q3*+1;3*-1;-2;;;;;+3
InChIKeySXPTYHDQSXQPAP-UHFFFAOYSA-N
MW2682.23 g/mol
LogP34.15
Rot. Bonds10

About CID 158760033

CID 158760033 (PubChem CID 158760033) has the molecular formula C145H116F3Ir3N9O4+ and a molecular weight of 2682.23 g/mol.

Molecular Properties

Compound NameCID 158760033
PubChem CID158760033
Molecular FormulaC145H116F3Ir3N9O4+
Molecular Weight2682.23 g/mol
Exact Mass2682.80
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1c[c-]c(-c2[c-]cccc2)cc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C25H21N2.C24H17N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C13H10.2C5H8O2.3Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;2*1-4(6)3-5(2)7;;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;1-17H,18H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;/q3*+1;3*-1;-2;;;;;+3
InChIKeySXPTYHDQSXQPAP-UHFFFAOYSA-N
XLogP34.15
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms164
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002682.23
LogP ≤ 534.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158760033?
The IUPAC name of CID 158760033 (CID 158760033) is not available.
What is the SMILES notation for CID 158760033?
The canonical SMILES for CID 158760033 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1c[c-]c(-c2[c-]cccc2)cc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of CID 158760033?
The InChIKey is SXPTYHDQSXQPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.C24H17N2.C24H19N2.C18H14N.C16H9F3N.C15H10N.C13H10.2C5H8O2.3Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;2*1-4(6)3-5(2)7;;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;1-17H,18H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;/q3*+1;3*-1;-2;;;;;+3.
What are the key properties of CID 158760033?
CID 158760033 has a molecular weight of 2682.23 g/mol, XLogP of 34.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158760033 is sourced from PubChem (CID 158760033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).