CID 101450385

C34H24N5O6P3 — CID 101450385

IUPAC—
SMILESc1ccc(OP2(Oc3ccccn3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)nc1
InChIInChI=1S/C34H24N5O6P3/c1-5-17-29-25(13-1)26-14-2-6-18-30(26)41-46(40-29)37-47(42-31-19-7-3-15-27(31)28-16-4-8-20-32(28)43-47)39-48(38-46,44-33-21-9-11-23-35-33)45-34-22-10-12-24-36-34/h1-24H
InChIKeyHGNMBXKZVHQXLX-UHFFFAOYSA-N
MW691.52 g/mol
LogP11.06
Rot. Bonds4

About CID 101450385

CID 101450385 (PubChem CID 101450385) has the molecular formula C34H24N5O6P3 and a molecular weight of 691.52 g/mol.

Molecular Properties

Compound NameCID 101450385
PubChem CID101450385
Molecular FormulaC34H24N5O6P3
Molecular Weight691.52 g/mol
Exact Mass691.09
IUPAC Name—
SMILESc1ccc(OP2(Oc3ccccn3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)nc1
InChIInChI=1S/C34H24N5O6P3/c1-5-17-29-25(13-1)26-14-2-6-18-30(26)41-46(40-29)37-47(42-31-19-7-3-15-27(31)28-16-4-8-20-32(28)43-47)39-48(38-46,44-33-21-9-11-23-35-33)45-34-22-10-12-24-36-34/h1-24H
InChIKeyHGNMBXKZVHQXLX-UHFFFAOYSA-N
XLogP11.06
TPSA118.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.52
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 101450385?
The IUPAC name of CID 101450385 (CID 101450385) is not available.
What is the SMILES notation for CID 101450385?
The canonical SMILES for CID 101450385 is c1ccc(OP2(Oc3ccccn3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)nc1.
What is the InChIKey of CID 101450385?
The InChIKey is HGNMBXKZVHQXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N5O6P3/c1-5-17-29-25(13-1)26-14-2-6-18-30(26)41-46(40-29)37-47(42-31-19-7-3-15-27(31)28-16-4-8-20-32(28)43-47)39-48(38-46,44-33-21-9-11-23-35-33)45-34-22-10-12-24-36-34/h1-24H.
What are the key properties of CID 101450385?
CID 101450385 has a molecular weight of 691.52 g/mol, XLogP of 11.06, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101450385 is sourced from PubChem (CID 101450385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).