CID 56641263

C52H40B2P2S4 — CID 56641263

IUPAC—
SMILESCCCc1c(CCC)c2sc3ccc4sc(P(c5ccccc5)c5ccccc5)cc4c3c2c2c1sc1ccc3sc(P(c4ccccc4)c4ccccc4)cc3c12.[B].[B]
InChIInChI=1S/C52H40P2S4.2B/c1-3-17-37-38(18-4-2)52-50(48-40-32-46(56-42(40)28-30-44(48)58-52)54(35-23-13-7-14-24-35)36-25-15-8-16-26-36)49-47-39-31-45(55-41(39)27-29-43(47)57-51(37)49)53(33-19-9-5-10-20-33)34-21-11-6-12-22-34;;/h5-16,19-32H,3-4,17-18H2,1-2H3;;
InChIKeyPBVMXGPHIQIICJ-UHFFFAOYSA-N
MW876.73 g/mol
LogP13.51
Rot. Bonds10

About CID 56641263

CID 56641263 (PubChem CID 56641263) has the molecular formula C52H40B2P2S4 and a molecular weight of 876.73 g/mol.

Molecular Properties

Compound NameCID 56641263
PubChem CID56641263
Molecular FormulaC52H40B2P2S4
Molecular Weight876.73 g/mol
Exact Mass876.17
IUPAC Name—
SMILESCCCc1c(CCC)c2sc3ccc4sc(P(c5ccccc5)c5ccccc5)cc4c3c2c2c1sc1ccc3sc(P(c4ccccc4)c4ccccc4)cc3c12.[B].[B]
InChIInChI=1S/C52H40P2S4.2B/c1-3-17-37-38(18-4-2)52-50(48-40-32-46(56-42(40)28-30-44(48)58-52)54(35-23-13-7-14-24-35)36-25-15-8-16-26-36)49-47-39-31-45(55-41(39)27-29-43(47)57-51(37)49)53(33-19-9-5-10-20-33)34-21-11-6-12-22-34;;/h5-16,19-32H,3-4,17-18H2,1-2H3;;
InChIKeyPBVMXGPHIQIICJ-UHFFFAOYSA-N
XLogP13.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.73
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 56641263 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 56641263?
The IUPAC name of CID 56641263 (CID 56641263) is not available.
What is the SMILES notation for CID 56641263?
The canonical SMILES for CID 56641263 is CCCc1c(CCC)c2sc3ccc4sc(P(c5ccccc5)c5ccccc5)cc4c3c2c2c1sc1ccc3sc(P(c4ccccc4)c4ccccc4)cc3c12.[B].[B].
What is the InChIKey of CID 56641263?
The InChIKey is PBVMXGPHIQIICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40P2S4.2B/c1-3-17-37-38(18-4-2)52-50(48-40-32-46(56-42(40)28-30-44(48)58-52)54(35-23-13-7-14-24-35)36-25-15-8-16-26-36)49-47-39-31-45(55-41(39)27-29-43(47)57-51(37)49)53(33-19-9-5-10-20-33)34-21-11-6-12-22-34;;/h5-16,19-32H,3-4,17-18H2,1-2H3;;.
What are the key properties of CID 56641263?
CID 56641263 has a molecular weight of 876.73 g/mol, XLogP of 13.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56641263 is sourced from PubChem (CID 56641263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).