CID 159102666

C48H52B2P4S2+2 — CID 159102666

IUPAC—
SMILESS=P(CC[C@@H]1CCC[P@]1(=S)c1ccccc1)(c1ccccc1)c1ccccc1.[B][P+](CC[C@@H]1CCC[P+]1([B])c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26B2P2.C24H26P2S2/c25-27(21-11-4-1-5-12-21)19-10-17-24(27)18-20-28(26,22-13-6-2-7-14-22)23-15-8-3-9-16-23;27-25(21-11-4-1-5-12-21)19-10-17-24(25)18-20-26(28,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h2*1-9,11-16,24H,10,17-20H2/q+2;/t24-,27?;24-,25-/m00/s1
InChIKeyGWVIDBSZBQZJJU-SDUZYVNHSA-N
MW838.60 g/mol
LogP10.19
Rot. Bonds12

About CID 159102666

CID 159102666 (PubChem CID 159102666) has the molecular formula C48H52B2P4S2+2 and a molecular weight of 838.60 g/mol.

Molecular Properties

Compound NameCID 159102666
PubChem CID159102666
Molecular FormulaC48H52B2P4S2+2
Molecular Weight838.60 g/mol
Exact Mass838.26
IUPAC Name—
SMILESS=P(CC[C@@H]1CCC[P@]1(=S)c1ccccc1)(c1ccccc1)c1ccccc1.[B][P+](CC[C@@H]1CCC[P+]1([B])c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26B2P2.C24H26P2S2/c25-27(21-11-4-1-5-12-21)19-10-17-24(27)18-20-28(26,22-13-6-2-7-14-22)23-15-8-3-9-16-23;27-25(21-11-4-1-5-12-21)19-10-17-24(25)18-20-26(28,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h2*1-9,11-16,24H,10,17-20H2/q+2;/t24-,27?;24-,25-/m00/s1
InChIKeyGWVIDBSZBQZJJU-SDUZYVNHSA-N
XLogP10.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.60
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159102666?
The IUPAC name of CID 159102666 (CID 159102666) is not available.
What is the SMILES notation for CID 159102666?
The canonical SMILES for CID 159102666 is S=P(CC[C@@H]1CCC[P@]1(=S)c1ccccc1)(c1ccccc1)c1ccccc1.[B][P+](CC[C@@H]1CCC[P+]1([B])c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 159102666?
The InChIKey is GWVIDBSZBQZJJU-SDUZYVNHSA-N. The full InChI is InChI=1S/C24H26B2P2.C24H26P2S2/c25-27(21-11-4-1-5-12-21)19-10-17-24(27)18-20-28(26,22-13-6-2-7-14-22)23-15-8-3-9-16-23;27-25(21-11-4-1-5-12-21)19-10-17-24(25)18-20-26(28,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h2*1-9,11-16,24H,10,17-20H2/q+2;/t24-,27?;24-,25-/m00/s1.
What are the key properties of CID 159102666?
CID 159102666 has a molecular weight of 838.60 g/mol, XLogP of 10.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159102666 is sourced from PubChem (CID 159102666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).