CID 102496353

C28H20N7O4P3 — CID 102496353

IUPAC—
SMILESc1ccc(N2c3ccccc3OP23=NP2(=NP4(=N3)Oc3ccccc3N4c3ccccn3)Oc3ccccc3O2)nc1
InChIInChI=1S/C28H20N7O4P3/c1-3-13-23-21(11-1)34(27-17-7-9-19-29-27)40(36-23)31-41(33-42(32-40)38-25-15-5-6-16-26(25)39-42)35(28-18-8-10-20-30-28)22-12-2-4-14-24(22)37-41/h1-20H
InChIKeyPJBGDJFTBAOOAP-UHFFFAOYSA-N
MW611.44 g/mol
LogP9.56
Rot. Bonds2

About CID 102496353

CID 102496353 (PubChem CID 102496353) has the molecular formula C28H20N7O4P3 and a molecular weight of 611.44 g/mol.

Molecular Properties

Compound NameCID 102496353
PubChem CID102496353
Molecular FormulaC28H20N7O4P3
Molecular Weight611.44 g/mol
Exact Mass611.08
IUPAC Name—
SMILESc1ccc(N2c3ccccc3OP23=NP2(=NP4(=N3)Oc3ccccc3N4c3ccccn3)Oc3ccccc3O2)nc1
InChIInChI=1S/C28H20N7O4P3/c1-3-13-23-21(11-1)34(27-17-7-9-19-29-27)40(36-23)31-41(33-42(32-40)38-25-15-5-6-16-26(25)39-42)35(28-18-8-10-20-30-28)22-12-2-4-14-24(22)37-41/h1-20H
InChIKeyPJBGDJFTBAOOAP-UHFFFAOYSA-N
XLogP9.56
TPSA106.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.44
LogP ≤ 59.56
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 102496353?
The IUPAC name of CID 102496353 (CID 102496353) is not available.
What is the SMILES notation for CID 102496353?
The canonical SMILES for CID 102496353 is c1ccc(N2c3ccccc3OP23=NP2(=NP4(=N3)Oc3ccccc3N4c3ccccn3)Oc3ccccc3O2)nc1.
What is the InChIKey of CID 102496353?
The InChIKey is PJBGDJFTBAOOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N7O4P3/c1-3-13-23-21(11-1)34(27-17-7-9-19-29-27)40(36-23)31-41(33-42(32-40)38-25-15-5-6-16-26(25)39-42)35(28-18-8-10-20-30-28)22-12-2-4-14-24(22)37-41/h1-20H.
What are the key properties of CID 102496353?
CID 102496353 has a molecular weight of 611.44 g/mol, XLogP of 9.56, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102496353 is sourced from PubChem (CID 102496353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).