CID 157125513

C170H163Ir4N17O3 — CID 157125513

IUPAC—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=CN(c2[c-]cccc2)[CH-]1.[2H]C([2H])([2H])C([2H])(C)N1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])C([2H])(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/4C27H27N2.C18H16N2O.C17H15N3O.C17H14N2O.C10H10N2.4Ir/c4*1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-13(2)19-10-11-20(12-19)16-8-5-7-15-14-6-3-4-9-17(14)21-18(15)16;1-12(2)19-10-18-20(11-19)15-8-5-7-14-13-6-3-4-9-16(13)21-17(14)15;1-2-18-10-11-19(12-18)15-8-5-7-14-13-6-3-4-9-16(13)20-17(14)15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h4*5-13,15-20H,1-4H3;3-7,9-13H,1-2H3;3-7,9-12H,1-2H3;3-7,9-12H,2H2,1H3;2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3/i;;;;1D3,13D;1D3,12D;1D3;;;;;
InChIKeyPNFQUFJZKMJYSC-SCSUBSDESA-N
MW3272.23 g/mol
LogP43.44
Rot. Bonds30

About CID 157125513

CID 157125513 (PubChem CID 157125513) has the molecular formula C170H163Ir4N17O3 and a molecular weight of 3272.23 g/mol.

Molecular Properties

Compound NameCID 157125513
PubChem CID157125513
Molecular FormulaC170H163Ir4N17O3
Molecular Weight3272.23 g/mol
Exact Mass3273.23
IUPAC Name—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=CN(c2[c-]cccc2)[CH-]1.[2H]C([2H])([2H])C([2H])(C)N1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])C([2H])(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/4C27H27N2.C18H16N2O.C17H15N3O.C17H14N2O.C10H10N2.4Ir/c4*1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-13(2)19-10-11-20(12-19)16-8-5-7-15-14-6-3-4-9-17(14)21-18(15)16;1-12(2)19-10-18-20(11-19)15-8-5-7-14-13-6-3-4-9-16(13)21-17(14)15;1-2-18-10-11-19(12-18)15-8-5-7-14-13-6-3-4-9-16(13)20-17(14)15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h4*5-13,15-20H,1-4H3;3-7,9-13H,1-2H3;3-7,9-12H,1-2H3;3-7,9-12H,2H2,1H3;2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3/i;;;;1D3,13D;1D3,12D;1D3;;;;;
InChIKeyPNFQUFJZKMJYSC-SCSUBSDESA-N
XLogP43.44
TPSA148.98 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003272.23
LogP ≤ 543.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze CID 157125513 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157125513?
The IUPAC name of CID 157125513 (CID 157125513) is not available.
What is the SMILES notation for CID 157125513?
The canonical SMILES for CID 157125513 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=CN(c2[c-]cccc2)[CH-]1.[2H]C([2H])([2H])C([2H])(C)N1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])C([2H])(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 157125513?
The InChIKey is PNFQUFJZKMJYSC-SCSUBSDESA-N. The full InChI is InChI=1S/4C27H27N2.C18H16N2O.C17H15N3O.C17H14N2O.C10H10N2.4Ir/c4*1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-13(2)19-10-11-20(12-19)16-8-5-7-15-14-6-3-4-9-17(14)21-18(15)16;1-12(2)19-10-18-20(11-19)15-8-5-7-14-13-6-3-4-9-16(13)21-17(14)15;1-2-18-10-11-19(12-18)15-8-5-7-14-13-6-3-4-9-16(13)20-17(14)15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h4*5-13,15-20H,1-4H3;3-7,9-13H,1-2H3;3-7,9-12H,1-2H3;3-7,9-12H,2H2,1H3;2-5,7-9H,1H3;;;;/q4*-1;4*-2;4*+3/i;;;;1D3,13D;1D3,12D;1D3;;;;;.
What are the key properties of CID 157125513?
CID 157125513 has a molecular weight of 3272.23 g/mol, XLogP of 43.44, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157125513 is sourced from PubChem (CID 157125513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).