CID 159427133

C93H81Ir4N11O-4 — CID 159427133

IUPAC—
SMILESCC(C)(C)Cc1cc2c3ccccc3nn2c2[c-]cccc12.CC(C)(C)Cc1nc2c(N(c3ccccc3)c3ccccc3)cc[c-]c2c2nc3ccccn3c12.CC(C)(C)Cc1nc2cc(Oc3ccccc3)c[c-]c2c2nc3ccccn3c12.Cc1c(C)c2c3ccccc3nn2c2[c-]cccc12.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C31H27N4.C25H22N3O.C20H19N2.C17H13N2.4Ir/c1-31(2,3)21-25-30-29(33-27-19-10-11-20-34(27)30)24-17-12-18-26(28(24)32-25)35(22-13-6-4-7-14-22)23-15-8-5-9-16-23;1-25(2,3)16-21-24-23(27-22-11-7-8-14-28(22)24)19-13-12-18(15-20(19)26-21)29-17-9-5-4-6-10-17;1-20(2,3)13-14-12-19-16-9-4-6-10-17(16)21-22(19)18-11-7-5-8-15(14)18;1-11-12(2)17-14-8-3-5-9-15(14)18-19(17)16-10-6-4-7-13(11)16;;;;/h4-16,18-20H,21H2,1-3H3;4-12,14-15H,16H2,1-3H3;4-10,12H,13H2,1-3H3;3-9H,1-2H3;;;;/q4*-1;;;;
InChIKeyGTRFTOFTRQWIBL-UHFFFAOYSA-N
MW2137.61 g/mol
LogP23.19
Rot. Bonds8

About CID 159427133

CID 159427133 (PubChem CID 159427133) has the molecular formula C93H81Ir4N11O-4 and a molecular weight of 2137.61 g/mol.

Molecular Properties

Compound NameCID 159427133
PubChem CID159427133
Molecular FormulaC93H81Ir4N11O-4
Molecular Weight2137.61 g/mol
Exact Mass2139.52
IUPAC Name—
SMILESCC(C)(C)Cc1cc2c3ccccc3nn2c2[c-]cccc12.CC(C)(C)Cc1nc2c(N(c3ccccc3)c3ccccc3)cc[c-]c2c2nc3ccccn3c12.CC(C)(C)Cc1nc2cc(Oc3ccccc3)c[c-]c2c2nc3ccccn3c12.Cc1c(C)c2c3ccccc3nn2c2[c-]cccc12.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C31H27N4.C25H22N3O.C20H19N2.C17H13N2.4Ir/c1-31(2,3)21-25-30-29(33-27-19-10-11-20-34(27)30)24-17-12-18-26(28(24)32-25)35(22-13-6-4-7-14-22)23-15-8-5-9-16-23;1-25(2,3)16-21-24-23(27-22-11-7-8-14-28(22)24)19-13-12-18(15-20(19)26-21)29-17-9-5-4-6-10-17;1-20(2,3)13-14-12-19-16-9-4-6-10-17(16)21-22(19)18-11-7-5-8-15(14)18;1-11-12(2)17-14-8-3-5-9-15(14)18-19(17)16-10-6-4-7-13(11)16;;;;/h4-16,18-20H,21H2,1-3H3;4-12,14-15H,16H2,1-3H3;4-10,12H,13H2,1-3H3;3-9H,1-2H3;;;;/q4*-1;;;;
InChIKeyGTRFTOFTRQWIBL-UHFFFAOYSA-N
XLogP23.19
TPSA107.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002137.61
LogP ≤ 523.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159427133?
The IUPAC name of CID 159427133 (CID 159427133) is not available.
What is the SMILES notation for CID 159427133?
The canonical SMILES for CID 159427133 is CC(C)(C)Cc1cc2c3ccccc3nn2c2[c-]cccc12.CC(C)(C)Cc1nc2c(N(c3ccccc3)c3ccccc3)cc[c-]c2c2nc3ccccn3c12.CC(C)(C)Cc1nc2cc(Oc3ccccc3)c[c-]c2c2nc3ccccn3c12.Cc1c(C)c2c3ccccc3nn2c2[c-]cccc12.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 159427133?
The InChIKey is GTRFTOFTRQWIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N4.C25H22N3O.C20H19N2.C17H13N2.4Ir/c1-31(2,3)21-25-30-29(33-27-19-10-11-20-34(27)30)24-17-12-18-26(28(24)32-25)35(22-13-6-4-7-14-22)23-15-8-5-9-16-23;1-25(2,3)16-21-24-23(27-22-11-7-8-14-28(22)24)19-13-12-18(15-20(19)26-21)29-17-9-5-4-6-10-17;1-20(2,3)13-14-12-19-16-9-4-6-10-17(16)21-22(19)18-11-7-5-8-15(14)18;1-11-12(2)17-14-8-3-5-9-15(14)18-19(17)16-10-6-4-7-13(11)16;;;;/h4-16,18-20H,21H2,1-3H3;4-12,14-15H,16H2,1-3H3;4-10,12H,13H2,1-3H3;3-9H,1-2H3;;;;/q4*-1;;;;.
What are the key properties of CID 159427133?
CID 159427133 has a molecular weight of 2137.61 g/mol, XLogP of 23.19, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159427133 is sourced from PubChem (CID 159427133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).