CID 159176763

C89H87F3Ir4N12-4 — CID 159176763

IUPAC—
SMILESCC(C)(C)Cc1nc2cc(C(C)(C)C)c[c-]c2c2nc3ccccn3c12.CC(C)(C)c1c[c-]c2c(c1)nc(-c1ccccc1)c1c2nc2ccccn21.CC(C)(C)c1c[c-]c2c(c1)nc(C(C)(C)C)c1c2nc2ccccn21.CC(C)(C)c1c[c-]c2c(c1)nc(CC(F)(F)F)c1c2nc2ccccn21.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C24H20N3.C23H26N3.C22H24N3.C20H17F3N3.4Ir/c1-24(2,3)17-12-13-18-19(15-17)25-21(16-9-5-4-6-10-16)23-22(18)26-20-11-7-8-14-27(20)23;1-22(2,3)14-18-21-20(25-19-9-7-8-12-26(19)21)16-11-10-15(23(4,5)6)13-17(16)24-18;1-21(2,3)14-10-11-15-16(13-14)23-20(22(4,5)6)19-18(15)24-17-9-7-8-12-25(17)19;1-19(2,3)12-7-8-13-14(10-12)24-15(11-20(21,22)23)18-17(13)25-16-6-4-5-9-26(16)18;;;;/h4-12,14-15H,1-3H3;7-10,12-13H,14H2,1-6H3;7-10,12-13H,1-6H3;4-7,9-10H,11H2,1-3H3;;;;/q4*-1;;;;
InChIKeyYQJQUWDKZSDJMX-UHFFFAOYSA-N
MW2150.62 g/mol
LogP22.18
Rot. Bonds3

About CID 159176763

CID 159176763 (PubChem CID 159176763) has the molecular formula C89H87F3Ir4N12-4 and a molecular weight of 2150.62 g/mol.

Molecular Properties

Compound NameCID 159176763
PubChem CID159176763
Molecular FormulaC89H87F3Ir4N12-4
Molecular Weight2150.62 g/mol
Exact Mass2152.57
IUPAC Name—
SMILESCC(C)(C)Cc1nc2cc(C(C)(C)C)c[c-]c2c2nc3ccccn3c12.CC(C)(C)c1c[c-]c2c(c1)nc(-c1ccccc1)c1c2nc2ccccn21.CC(C)(C)c1c[c-]c2c(c1)nc(C(C)(C)C)c1c2nc2ccccn21.CC(C)(C)c1c[c-]c2c(c1)nc(CC(F)(F)F)c1c2nc2ccccn21.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C24H20N3.C23H26N3.C22H24N3.C20H17F3N3.4Ir/c1-24(2,3)17-12-13-18-19(15-17)25-21(16-9-5-4-6-10-16)23-22(18)26-20-11-7-8-14-27(20)23;1-22(2,3)14-18-21-20(25-19-9-7-8-12-26(19)21)16-11-10-15(23(4,5)6)13-17(16)24-18;1-21(2,3)14-10-11-15-16(13-14)23-20(22(4,5)6)19-18(15)24-17-9-7-8-12-25(17)19;1-19(2,3)12-7-8-13-14(10-12)24-15(11-20(21,22)23)18-17(13)25-16-6-4-5-9-26(16)18;;;;/h4-12,14-15H,1-3H3;7-10,12-13H,14H2,1-6H3;7-10,12-13H,1-6H3;4-7,9-10H,11H2,1-3H3;;;;/q4*-1;;;;
InChIKeyYQJQUWDKZSDJMX-UHFFFAOYSA-N
XLogP22.18
TPSA120.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002150.62
LogP ≤ 522.18
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 159176763?
The IUPAC name of CID 159176763 (CID 159176763) is not available.
What is the SMILES notation for CID 159176763?
The canonical SMILES for CID 159176763 is CC(C)(C)Cc1nc2cc(C(C)(C)C)c[c-]c2c2nc3ccccn3c12.CC(C)(C)c1c[c-]c2c(c1)nc(-c1ccccc1)c1c2nc2ccccn21.CC(C)(C)c1c[c-]c2c(c1)nc(C(C)(C)C)c1c2nc2ccccn21.CC(C)(C)c1c[c-]c2c(c1)nc(CC(F)(F)F)c1c2nc2ccccn21.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 159176763?
The InChIKey is YQJQUWDKZSDJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N3.C23H26N3.C22H24N3.C20H17F3N3.4Ir/c1-24(2,3)17-12-13-18-19(15-17)25-21(16-9-5-4-6-10-16)23-22(18)26-20-11-7-8-14-27(20)23;1-22(2,3)14-18-21-20(25-19-9-7-8-12-26(19)21)16-11-10-15(23(4,5)6)13-17(16)24-18;1-21(2,3)14-10-11-15-16(13-14)23-20(22(4,5)6)19-18(15)24-17-9-7-8-12-25(17)19;1-19(2,3)12-7-8-13-14(10-12)24-15(11-20(21,22)23)18-17(13)25-16-6-4-5-9-26(16)18;;;;/h4-12,14-15H,1-3H3;7-10,12-13H,14H2,1-6H3;7-10,12-13H,1-6H3;4-7,9-10H,11H2,1-3H3;;;;/q4*-1;;;;.
What are the key properties of CID 159176763?
CID 159176763 has a molecular weight of 2150.62 g/mol, XLogP of 22.18, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159176763 is sourced from PubChem (CID 159176763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).