CID 160548371

C134H121F5Ir2N18Pt2-4 — CID 160548371

IUPAC—
SMILESCC(C)(C)Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(CC(C)(C)C)n21.CC(C)Cc1ccc2c(c1)c1ccc[c-]c1c1nc3ccc(CC(C)C)cc3n21.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc(CC(C)(C)C)ccc3n12.Cc1nc(C)n(-c2[c-]cccc2)n1.Cc1ncc(-c2ccccn2)[n-]1.FC(F)(F)c1cc[c-]c(-n2cccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir].[Ir].[Pt+2].[Pt+2].[c-]1cccc2c1c1nccn1c1ccccc21
InChIInChI=1S/C28H27N2.C27H27N2.C25H29N2.C15H9N2.C10H6F3N2.C10H5F2N2.C10H10N3.C9H8N3.2Ir.2Pt/c1-18-9-8-10-19(2)26(18)25-17-29-27-22-12-7-6-11-21(22)23-15-20(16-28(3,4)5)13-14-24(23)30(25)27;1-17(2)13-19-10-12-25-23(15-19)21-7-5-6-8-22(21)27-28-24-11-9-20(14-18(3)4)16-26(24)29(25)27;1-24(2,3)14-17-11-12-22-21(13-17)19-9-7-8-10-20(19)23-26-16-18(27(22)23)15-25(4,5)6;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;11-10(12,13)8-3-1-4-9(7-8)15-6-2-5-14-15;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-8-11-9(2)13(12-8)10-6-4-3-5-7-10;1-7-11-6-9(12-7)8-4-2-3-5-10-8;;;;/h6-11,13-15,17H,16H2,1-5H3;5-7,9-12,15-18H,13-14H2,1-4H3;7-9,11-13,16H,14-15H2,1-6H3;1-6,8-10H;1-3,5-7H;1-3,5-6H;3-6H,1-2H3;2-6H,1H3;;;;/q8*-1;;;2*+2
InChIKeyPBXPWGRZCPNLPE-UHFFFAOYSA-N
MW2853.15 g/mol
LogP32.36
Rot. Bonds12

About CID 160548371

CID 160548371 (PubChem CID 160548371) has the molecular formula C134H121F5Ir2N18Pt2-4 and a molecular weight of 2853.15 g/mol.

Molecular Properties

Compound NameCID 160548371
PubChem CID160548371
Molecular FormulaC134H121F5Ir2N18Pt2-4
Molecular Weight2853.15 g/mol
Exact Mass2852.85
IUPAC Name—
SMILESCC(C)(C)Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(CC(C)(C)C)n21.CC(C)Cc1ccc2c(c1)c1ccc[c-]c1c1nc3ccc(CC(C)C)cc3n21.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc(CC(C)(C)C)ccc3n12.Cc1nc(C)n(-c2[c-]cccc2)n1.Cc1ncc(-c2ccccn2)[n-]1.FC(F)(F)c1cc[c-]c(-n2cccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir].[Ir].[Pt+2].[Pt+2].[c-]1cccc2c1c1nccn1c1ccccc21
InChIInChI=1S/C28H27N2.C27H27N2.C25H29N2.C15H9N2.C10H6F3N2.C10H5F2N2.C10H10N3.C9H8N3.2Ir.2Pt/c1-18-9-8-10-19(2)26(18)25-17-29-27-22-12-7-6-11-21(22)23-15-20(16-28(3,4)5)13-14-24(23)30(25)27;1-17(2)13-19-10-12-25-23(15-19)21-7-5-6-8-22(21)27-28-24-11-9-20(14-18(3)4)16-26(24)29(25)27;1-24(2,3)14-17-11-12-22-21(13-17)19-9-7-8-10-20(19)23-26-16-18(27(22)23)15-25(4,5)6;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;11-10(12,13)8-3-1-4-9(7-8)15-6-2-5-14-15;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-8-11-9(2)13(12-8)10-6-4-3-5-7-10;1-7-11-6-9(12-7)8-4-2-3-5-10-8;;;;/h6-11,13-15,17H,16H2,1-5H3;5-7,9-12,15-18H,13-14H2,1-4H3;7-9,11-13,16H,14-15H2,1-6H3;1-6,8-10H;1-3,5-7H;1-3,5-6H;3-6H,1-2H3;2-6H,1H3;;;;/q8*-1;;;2*+2
InChIKeyPBXPWGRZCPNLPE-UHFFFAOYSA-N
XLogP32.36
TPSA183.39 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002853.15
LogP ≤ 532.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 160548371?
The IUPAC name of CID 160548371 (CID 160548371) is not available.
What is the SMILES notation for CID 160548371?
The canonical SMILES for CID 160548371 is CC(C)(C)Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(CC(C)(C)C)n21.CC(C)Cc1ccc2c(c1)c1ccc[c-]c1c1nc3ccc(CC(C)C)cc3n21.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc(CC(C)(C)C)ccc3n12.Cc1nc(C)n(-c2[c-]cccc2)n1.Cc1ncc(-c2ccccn2)[n-]1.FC(F)(F)c1cc[c-]c(-n2cccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir].[Ir].[Pt+2].[Pt+2].[c-]1cccc2c1c1nccn1c1ccccc21.
What is the InChIKey of CID 160548371?
The InChIKey is PBXPWGRZCPNLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2.C27H27N2.C25H29N2.C15H9N2.C10H6F3N2.C10H5F2N2.C10H10N3.C9H8N3.2Ir.2Pt/c1-18-9-8-10-19(2)26(18)25-17-29-27-22-12-7-6-11-21(22)23-15-20(16-28(3,4)5)13-14-24(23)30(25)27;1-17(2)13-19-10-12-25-23(15-19)21-7-5-6-8-22(21)27-28-24-11-9-20(14-18(3)4)16-26(24)29(25)27;1-24(2,3)14-17-11-12-22-21(13-17)19-9-7-8-10-20(19)23-26-16-18(27(22)23)15-25(4,5)6;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;11-10(12,13)8-3-1-4-9(7-8)15-6-2-5-14-15;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-8-11-9(2)13(12-8)10-6-4-3-5-7-10;1-7-11-6-9(12-7)8-4-2-3-5-10-8;;;;/h6-11,13-15,17H,16H2,1-5H3;5-7,9-12,15-18H,13-14H2,1-4H3;7-9,11-13,16H,14-15H2,1-6H3;1-6,8-10H;1-3,5-7H;1-3,5-6H;3-6H,1-2H3;2-6H,1H3;;;;/q8*-1;;;2*+2.
What are the key properties of CID 160548371?
CID 160548371 has a molecular weight of 2853.15 g/mol, XLogP of 32.36, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160548371 is sourced from PubChem (CID 160548371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).