CID 159816337

C76H60Ir5N9Pt5-13 — CID 159816337

IUPAC—
SMILES[CH2-]Cc1c[c-]c2[c-]c1C[CH-]Cc1[c-]c-2ncc1.[CH2-]Cc1c[c-]c2[c-]c1C[CH-]Cc1ccnc-2n1.[CH2-]Cc1c[c-]c2nc1C[CH-]Cc1[c-]c-2ncc1.[CH2-]Cc1cnc2[c-]c1C[CH-]Cc1cc[c-]c-2n1.[CH2-]Cc1cnc2nc1C[CH-]Cc1[c-]c-2[c-]cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt]
InChIInChI=1S/C16H12N.4C15H12N2.5Ir.5Pt/c1-2-13-6-7-15-11-14(13)5-3-4-12-8-9-17-16(15)10-12;1-2-12-10-16-15-13-7-3-5-11(9-13)6-4-8-14(12)17-15;1-2-11-10-16-15-9-12(11)5-3-6-13-7-4-8-14(15)17-13;1-2-12-6-7-14-15-10-11(8-9-16-15)4-3-5-13(12)17-14;1-2-11-6-7-13-10-12(11)4-3-5-14-8-9-16-15(13)17-14;;;;;;;;;;/h3,6,8-9H,1-2,4-5H2;3-5,10H,1-2,6,8H2;3-4,7,10H,1-2,5-6H2;2*3,6,8-9H,1-2,4-5H2;;;;;;;;;;/q-5;4*-4;;;;;;;4*+2
InChIKeyHNPCIJWMZWEESF-UHFFFAOYSA-N
MW3035.85 g/mol
LogP12.50
Rot. Bonds5

About CID 159816337

CID 159816337 (PubChem CID 159816337) has the molecular formula C76H60Ir5N9Pt5-13 and a molecular weight of 3035.85 g/mol.

Molecular Properties

Compound NameCID 159816337
PubChem CID159816337
Molecular FormulaC76H60Ir5N9Pt5-13
Molecular Weight3035.85 g/mol
Exact Mass3038.14
IUPAC Name—
SMILES[CH2-]Cc1c[c-]c2[c-]c1C[CH-]Cc1[c-]c-2ncc1.[CH2-]Cc1c[c-]c2[c-]c1C[CH-]Cc1ccnc-2n1.[CH2-]Cc1c[c-]c2nc1C[CH-]Cc1[c-]c-2ncc1.[CH2-]Cc1cnc2[c-]c1C[CH-]Cc1cc[c-]c-2n1.[CH2-]Cc1cnc2nc1C[CH-]Cc1[c-]c-2[c-]cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt]
InChIInChI=1S/C16H12N.4C15H12N2.5Ir.5Pt/c1-2-13-6-7-15-11-14(13)5-3-4-12-8-9-17-16(15)10-12;1-2-12-10-16-15-13-7-3-5-11(9-13)6-4-8-14(12)17-15;1-2-11-10-16-15-9-12(11)5-3-6-13-7-4-8-14(15)17-13;1-2-12-6-7-14-15-10-11(8-9-16-15)4-3-5-13(12)17-14;1-2-11-6-7-13-10-12(11)4-3-5-14-8-9-16-15(13)17-14;;;;;;;;;;/h3,6,8-9H,1-2,4-5H2;3-5,10H,1-2,6,8H2;3-4,7,10H,1-2,5-6H2;2*3,6,8-9H,1-2,4-5H2;;;;;;;;;;/q-5;4*-4;;;;;;;4*+2
InChIKeyHNPCIJWMZWEESF-UHFFFAOYSA-N
XLogP12.50
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003035.85
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 159816337?
The IUPAC name of CID 159816337 (CID 159816337) is not available.
What is the SMILES notation for CID 159816337?
The canonical SMILES for CID 159816337 is [CH2-]Cc1c[c-]c2[c-]c1C[CH-]Cc1[c-]c-2ncc1.[CH2-]Cc1c[c-]c2[c-]c1C[CH-]Cc1ccnc-2n1.[CH2-]Cc1c[c-]c2nc1C[CH-]Cc1[c-]c-2ncc1.[CH2-]Cc1cnc2[c-]c1C[CH-]Cc1cc[c-]c-2n1.[CH2-]Cc1cnc2nc1C[CH-]Cc1[c-]c-2[c-]cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].
What is the InChIKey of CID 159816337?
The InChIKey is HNPCIJWMZWEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.4C15H12N2.5Ir.5Pt/c1-2-13-6-7-15-11-14(13)5-3-4-12-8-9-17-16(15)10-12;1-2-12-10-16-15-13-7-3-5-11(9-13)6-4-8-14(12)17-15;1-2-11-10-16-15-9-12(11)5-3-6-13-7-4-8-14(15)17-13;1-2-12-6-7-14-15-10-11(8-9-16-15)4-3-5-13(12)17-14;1-2-11-6-7-13-10-12(11)4-3-5-14-8-9-16-15(13)17-14;;;;;;;;;;/h3,6,8-9H,1-2,4-5H2;3-5,10H,1-2,6,8H2;3-4,7,10H,1-2,5-6H2;2*3,6,8-9H,1-2,4-5H2;;;;;;;;;;/q-5;4*-4;;;;;;;4*+2.
What are the key properties of CID 159816337?
CID 159816337 has a molecular weight of 3035.85 g/mol, XLogP of 12.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159816337 is sourced from PubChem (CID 159816337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).