CID 16744161

C38H28BO5P2 — CID 16744161

IUPAC—
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1-c1c(P(c3ccccc3)c3ccccc3)ccc3c1OCO3)OCO2.[B]
InChIInChI=1S/C38H28O5P2.B/c39-45(29-17-9-3-10-18-29,30-19-11-4-12-20-30)34-24-22-32-38(43-26-41-32)36(34)35-33(23-21-31-37(35)42-25-40-31)44(27-13-5-1-6-14-27)28-15-7-2-8-16-28;/h1-24H,25-26H2;
InChIKeyNFOXOZAAWXFETL-UHFFFAOYSA-N
MW637.40 g/mol
LogP5.83
Rot. Bonds7

About CID 16744161

CID 16744161 (PubChem CID 16744161) has the molecular formula C38H28BO5P2 and a molecular weight of 637.40 g/mol.

Molecular Properties

Compound NameCID 16744161
PubChem CID16744161
Molecular FormulaC38H28BO5P2
Molecular Weight637.40 g/mol
Exact Mass637.15
IUPAC Name—
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1-c1c(P(c3ccccc3)c3ccccc3)ccc3c1OCO3)OCO2.[B]
InChIInChI=1S/C38H28O5P2.B/c39-45(29-17-9-3-10-18-29,30-19-11-4-12-20-30)34-24-22-32-38(43-26-41-32)36(34)35-33(23-21-31-37(35)42-25-40-31)44(27-13-5-1-6-14-27)28-15-7-2-8-16-28;/h1-24H,25-26H2;
InChIKeyNFOXOZAAWXFETL-UHFFFAOYSA-N
XLogP5.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.40
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 16744161?
The IUPAC name of CID 16744161 (CID 16744161) is not available.
What is the SMILES notation for CID 16744161?
The canonical SMILES for CID 16744161 is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1-c1c(P(c3ccccc3)c3ccccc3)ccc3c1OCO3)OCO2.[B].
What is the InChIKey of CID 16744161?
The InChIKey is NFOXOZAAWXFETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28O5P2.B/c39-45(29-17-9-3-10-18-29,30-19-11-4-12-20-30)34-24-22-32-38(43-26-41-32)36(34)35-33(23-21-31-37(35)42-25-40-31)44(27-13-5-1-6-14-27)28-15-7-2-8-16-28;/h1-24H,25-26H2;.
What are the key properties of CID 16744161?
CID 16744161 has a molecular weight of 637.40 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16744161 is sourced from PubChem (CID 16744161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).