CID 101450388

C46H32N6O8P4 — CID 101450388

IUPAC—
SMILESc1ccc(OP2(Oc3ccccn3)=NP3(=NP4(=NP5(=N2)Oc2ccccc2-c2ccccc2O5)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)nc1
InChIInChI=1S/C46H32N6O8P4/c1-7-23-39-33(17-1)34-18-2-8-24-40(34)54-61(53-39)49-62(55-41-25-9-3-19-35(41)36-20-4-10-26-42(36)56-62)51-64(59-45-29-13-15-31-47-45,60-46-30-14-16-32-48-46)52-63(50-61)57-43-27-11-5-21-37(43)38-22-6-12-28-44(38)58-63/h1-32H
InChIKeyYRFOTXFMIMGWEA-UHFFFAOYSA-N
MW920.69 g/mol
LogP15.15
Rot. Bonds4

About CID 101450388

CID 101450388 (PubChem CID 101450388) has the molecular formula C46H32N6O8P4 and a molecular weight of 920.69 g/mol.

Molecular Properties

Compound NameCID 101450388
PubChem CID101450388
Molecular FormulaC46H32N6O8P4
Molecular Weight920.69 g/mol
Exact Mass920.12
IUPAC Name—
SMILESc1ccc(OP2(Oc3ccccn3)=NP3(=NP4(=NP5(=N2)Oc2ccccc2-c2ccccc2O5)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)nc1
InChIInChI=1S/C46H32N6O8P4/c1-7-23-39-33(17-1)34-18-2-8-24-40(34)54-61(53-39)49-62(55-41-25-9-3-19-35(41)36-20-4-10-26-42(36)56-62)51-64(59-45-29-13-15-31-47-45,60-46-30-14-16-32-48-46)52-63(50-61)57-43-27-11-5-21-37(43)38-22-6-12-28-44(38)58-63/h1-32H
InChIKeyYRFOTXFMIMGWEA-UHFFFAOYSA-N
XLogP15.15
TPSA149.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.69
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101450388?
The IUPAC name of CID 101450388 (CID 101450388) is not available.
What is the SMILES notation for CID 101450388?
The canonical SMILES for CID 101450388 is c1ccc(OP2(Oc3ccccn3)=NP3(=NP4(=NP5(=N2)Oc2ccccc2-c2ccccc2O5)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)nc1.
What is the InChIKey of CID 101450388?
The InChIKey is YRFOTXFMIMGWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N6O8P4/c1-7-23-39-33(17-1)34-18-2-8-24-40(34)54-61(53-39)49-62(55-41-25-9-3-19-35(41)36-20-4-10-26-42(36)56-62)51-64(59-45-29-13-15-31-47-45,60-46-30-14-16-32-48-46)52-63(50-61)57-43-27-11-5-21-37(43)38-22-6-12-28-44(38)58-63/h1-32H.
What are the key properties of CID 101450388?
CID 101450388 has a molecular weight of 920.69 g/mol, XLogP of 15.15, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101450388 is sourced from PubChem (CID 101450388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).