CID 169309488

C52H30N8O — CID 169309488

IUPAC—
SMILES[c-]1n(-c2cccc(Oc3ccc4nc5n6c7ccccc7nc6n6c7ccccc7nc6n5c4c3)c2)c2cccc3c2[n+]1-c1ccccc1-c1ccccc1-c1ccccc1-3
InChIInChI=1S/C52H30N8O/c1-3-17-37-35(15-1)36-16-2-4-18-38(36)40-20-12-26-47-49(40)57(44-23-8-5-19-39(37)44)31-56(47)32-13-11-14-33(29-32)61-34-27-28-43-48(30-34)60-51-54-42-22-7-10-25-46(42)58(51)50-53-41-21-6-9-24-45(41)59(50)52(60)55-43/h1-30H
InChIKeyHTXORJNRESVOAN-UHFFFAOYSA-N
MW782.87 g/mol
LogP11.22
Rot. Bonds3

About CID 169309488

CID 169309488 (PubChem CID 169309488) has the molecular formula C52H30N8O and a molecular weight of 782.87 g/mol.

Molecular Properties

Compound NameCID 169309488
PubChem CID169309488
Molecular FormulaC52H30N8O
Molecular Weight782.87 g/mol
Exact Mass782.25
IUPAC Name—
SMILES[c-]1n(-c2cccc(Oc3ccc4nc5n6c7ccccc7nc6n6c7ccccc7nc6n5c4c3)c2)c2cccc3c2[n+]1-c1ccccc1-c1ccccc1-c1ccccc1-3
InChIInChI=1S/C52H30N8O/c1-3-17-37-35(15-1)36-16-2-4-18-38(36)40-20-12-26-47-49(40)57(44-23-8-5-19-39(37)44)31-56(47)32-13-11-14-33(29-32)61-34-27-28-43-48(30-34)60-51-54-42-22-7-10-25-46(42)58(51)50-53-41-21-6-9-24-45(41)59(50)52(60)55-43/h1-30H
InChIKeyHTXORJNRESVOAN-UHFFFAOYSA-N
XLogP11.22
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169309488?
The IUPAC name of CID 169309488 (CID 169309488) is not available.
What is the SMILES notation for CID 169309488?
The canonical SMILES for CID 169309488 is [c-]1n(-c2cccc(Oc3ccc4nc5n6c7ccccc7nc6n6c7ccccc7nc6n5c4c3)c2)c2cccc3c2[n+]1-c1ccccc1-c1ccccc1-c1ccccc1-3.
What is the InChIKey of CID 169309488?
The InChIKey is HTXORJNRESVOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N8O/c1-3-17-37-35(15-1)36-16-2-4-18-38(36)40-20-12-26-47-49(40)57(44-23-8-5-19-39(37)44)31-56(47)32-13-11-14-33(29-32)61-34-27-28-43-48(30-34)60-51-54-42-22-7-10-25-46(42)58(51)50-53-41-21-6-9-24-45(41)59(50)52(60)55-43/h1-30H.
What are the key properties of CID 169309488?
CID 169309488 has a molecular weight of 782.87 g/mol, XLogP of 11.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169309488 is sourced from PubChem (CID 169309488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).