CID 160885888

C50H45BIrN6O4S4- — CID 160885888

IUPAC—
SMILESCC(=O)C=C(C)O.Cn1ccnc1-c1[c-]csc1-c1ccccc1.Cn1ccnc1-c1ccsc1-c1ccccc1.O[B]Oc1ccsc1-c1ccccc1.[Ir].c1cnn(-c2ccsc2)c1
InChIInChI=1S/C14H12N2S.C14H11N2S.C10H8BO2S.C7H6N2S.C5H8O2.Ir/c2*1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;12-11-13-9-6-7-14-10(9)8-4-2-1-3-5-8;1-3-8-9(4-1)7-2-5-10-6-7;1-4(6)3-5(2)7;/h2-10H,1H3;2-6,8-10H,1H3;1-7,12H;1-6H;3,6H,1-2H3;/q;-1;;;;
InChIKeyMNRYEGPTNAWRMY-UHFFFAOYSA-N
MW1125.24 g/mol
LogP12.72
Rot. Bonds9

About CID 160885888

CID 160885888 (PubChem CID 160885888) has the molecular formula C50H45BIrN6O4S4- and a molecular weight of 1125.24 g/mol.

Molecular Properties

Compound NameCID 160885888
PubChem CID160885888
Molecular FormulaC50H45BIrN6O4S4-
Molecular Weight1125.24 g/mol
Exact Mass1125.21
IUPAC Name—
SMILESCC(=O)C=C(C)O.Cn1ccnc1-c1[c-]csc1-c1ccccc1.Cn1ccnc1-c1ccsc1-c1ccccc1.O[B]Oc1ccsc1-c1ccccc1.[Ir].c1cnn(-c2ccsc2)c1
InChIInChI=1S/C14H12N2S.C14H11N2S.C10H8BO2S.C7H6N2S.C5H8O2.Ir/c2*1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;12-11-13-9-6-7-14-10(9)8-4-2-1-3-5-8;1-3-8-9(4-1)7-2-5-10-6-7;1-4(6)3-5(2)7;/h2-10H,1H3;2-6,8-10H,1H3;1-7,12H;1-6H;3,6H,1-2H3;/q;-1;;;;
InChIKeyMNRYEGPTNAWRMY-UHFFFAOYSA-N
XLogP12.72
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.24
LogP ≤ 512.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160885888?
The IUPAC name of CID 160885888 (CID 160885888) is not available.
What is the SMILES notation for CID 160885888?
The canonical SMILES for CID 160885888 is CC(=O)C=C(C)O.Cn1ccnc1-c1[c-]csc1-c1ccccc1.Cn1ccnc1-c1ccsc1-c1ccccc1.O[B]Oc1ccsc1-c1ccccc1.[Ir].c1cnn(-c2ccsc2)c1.
What is the InChIKey of CID 160885888?
The InChIKey is MNRYEGPTNAWRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S.C14H11N2S.C10H8BO2S.C7H6N2S.C5H8O2.Ir/c2*1-16-9-8-15-14(16)12-7-10-17-13(12)11-5-3-2-4-6-11;12-11-13-9-6-7-14-10(9)8-4-2-1-3-5-8;1-3-8-9(4-1)7-2-5-10-6-7;1-4(6)3-5(2)7;/h2-10H,1H3;2-6,8-10H,1H3;1-7,12H;1-6H;3,6H,1-2H3;/q;-1;;;;.
What are the key properties of CID 160885888?
CID 160885888 has a molecular weight of 1125.24 g/mol, XLogP of 12.72, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160885888 is sourced from PubChem (CID 160885888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).