CID 158304278

C92H68Ir4N8O4Si4-4 — CID 158304278

IUPAC—
SMILESCc1nc2c3[c-]cccc3c3cccc4c3n2c1O[Si]4(C)C.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1O[Si]4(c1ccccc1)c1ccccc1.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1[Si](C)(C)O4.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1[Si](c1ccccc1)(c1ccccc1)O4.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C28H19N2OSi.2C18H15N2OSi.4Ir/c1-19-28-30-26-23(22-15-8-9-16-24(22)27(30)29-19)17-10-18-25(26)32(31-28,20-11-4-2-5-12-20)21-13-6-3-7-14-21;1-19-28-30-26-23(22-15-8-9-16-24(22)27(30)29-19)17-10-18-25(26)31-32(28,20-11-4-2-5-12-20)21-13-6-3-7-14-21;1-11-18-20-16-13(9-6-10-15(16)22(2,3)21-18)12-7-4-5-8-14(12)17(20)19-11;1-11-18-20-16-13(9-6-10-15(16)21-22(18,2)3)12-7-4-5-8-14(12)17(20)19-11;;;;/h2*2-15,17-18H,1H3;2*4-7,9-10H,1-3H3;;;;/q4*-1;;;;
InChIKeyPKBFIEWNCMDRAX-UHFFFAOYSA-N
MW2230.82 g/mol
LogP15.31
Rot. Bonds4

About CID 158304278

CID 158304278 (PubChem CID 158304278) has the molecular formula C92H68Ir4N8O4Si4-4 and a molecular weight of 2230.82 g/mol.

Molecular Properties

Compound NameCID 158304278
PubChem CID158304278
Molecular FormulaC92H68Ir4N8O4Si4-4
Molecular Weight2230.82 g/mol
Exact Mass2232.30
IUPAC Name—
SMILESCc1nc2c3[c-]cccc3c3cccc4c3n2c1O[Si]4(C)C.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1O[Si]4(c1ccccc1)c1ccccc1.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1[Si](C)(C)O4.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1[Si](c1ccccc1)(c1ccccc1)O4.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C28H19N2OSi.2C18H15N2OSi.4Ir/c1-19-28-30-26-23(22-15-8-9-16-24(22)27(30)29-19)17-10-18-25(26)32(31-28,20-11-4-2-5-12-20)21-13-6-3-7-14-21;1-19-28-30-26-23(22-15-8-9-16-24(22)27(30)29-19)17-10-18-25(26)31-32(28,20-11-4-2-5-12-20)21-13-6-3-7-14-21;1-11-18-20-16-13(9-6-10-15(16)22(2,3)21-18)12-7-4-5-8-14(12)17(20)19-11;1-11-18-20-16-13(9-6-10-15(16)21-22(18,2)3)12-7-4-5-8-14(12)17(20)19-11;;;;/h2*2-15,17-18H,1H3;2*4-7,9-10H,1-3H3;;;;/q4*-1;;;;
InChIKeyPKBFIEWNCMDRAX-UHFFFAOYSA-N
XLogP15.31
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002230.82
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 158304278?
The IUPAC name of CID 158304278 (CID 158304278) is not available.
What is the SMILES notation for CID 158304278?
The canonical SMILES for CID 158304278 is Cc1nc2c3[c-]cccc3c3cccc4c3n2c1O[Si]4(C)C.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1O[Si]4(c1ccccc1)c1ccccc1.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1[Si](C)(C)O4.Cc1nc2c3[c-]cccc3c3cccc4c3n2c1[Si](c1ccccc1)(c1ccccc1)O4.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158304278?
The InChIKey is PKBFIEWNCMDRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H19N2OSi.2C18H15N2OSi.4Ir/c1-19-28-30-26-23(22-15-8-9-16-24(22)27(30)29-19)17-10-18-25(26)32(31-28,20-11-4-2-5-12-20)21-13-6-3-7-14-21;1-19-28-30-26-23(22-15-8-9-16-24(22)27(30)29-19)17-10-18-25(26)31-32(28,20-11-4-2-5-12-20)21-13-6-3-7-14-21;1-11-18-20-16-13(9-6-10-15(16)22(2,3)21-18)12-7-4-5-8-14(12)17(20)19-11;1-11-18-20-16-13(9-6-10-15(16)21-22(18,2)3)12-7-4-5-8-14(12)17(20)19-11;;;;/h2*2-15,17-18H,1H3;2*4-7,9-10H,1-3H3;;;;/q4*-1;;;;.
What are the key properties of CID 158304278?
CID 158304278 has a molecular weight of 2230.82 g/mol, XLogP of 15.31, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158304278 is sourced from PubChem (CID 158304278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).