CID 102448884

C58H66N7O8 — CID 102448884

IUPAC—
SMILESCN1[N]N(Cc2ccc(C#Cc3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)C=C1CCCCCCNCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C58H66N7O8/c1-64-50(45-65(63-64)44-47-20-17-46(18-21-47)19-22-48-40-53(51-13-7-10-26-60-51)62-54(41-48)52-14-8-11-27-61-52)12-4-2-3-9-25-59-43-49-23-24-57-58(42-49)73-39-35-69-31-30-67-33-37-71-56-16-6-5-15-55(56)70-36-32-66-28-29-68-34-38-72-57/h5-8,10-11,13-18,20-21,23-24,26-27,40-42,45,59H,2-4,9,12,25,28-39,43-44H2,1H3
InChIKeyRHSJZIBCIMZYKS-UHFFFAOYSA-N
MW989.21 g/mol
LogP8.66
Rot. Bonds13

About CID 102448884

CID 102448884 (PubChem CID 102448884) has the molecular formula C58H66N7O8 and a molecular weight of 989.21 g/mol.

Molecular Properties

Compound NameCID 102448884
PubChem CID102448884
Molecular FormulaC58H66N7O8
Molecular Weight989.21 g/mol
Exact Mass988.50
IUPAC Name—
SMILESCN1[N]N(Cc2ccc(C#Cc3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)C=C1CCCCCCNCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C58H66N7O8/c1-64-50(45-65(63-64)44-47-20-17-46(18-21-47)19-22-48-40-53(51-13-7-10-26-60-51)62-54(41-48)52-14-8-11-27-61-52)12-4-2-3-9-25-59-43-49-23-24-57-58(42-49)73-39-35-69-31-30-67-33-37-71-56-16-6-5-15-55(56)70-36-32-66-28-29-68-34-38-72-57/h5-8,10-11,13-18,20-21,23-24,26-27,40-42,45,59H,2-4,9,12,25,28-39,43-44H2,1H3
InChIKeyRHSJZIBCIMZYKS-UHFFFAOYSA-N
XLogP8.66
TPSA145.12 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.21
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze CID 102448884 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 102448884?
The IUPAC name of CID 102448884 (CID 102448884) is not available.
What is the SMILES notation for CID 102448884?
The canonical SMILES for CID 102448884 is CN1[N]N(Cc2ccc(C#Cc3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)C=C1CCCCCCNCc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of CID 102448884?
The InChIKey is RHSJZIBCIMZYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N7O8/c1-64-50(45-65(63-64)44-47-20-17-46(18-21-47)19-22-48-40-53(51-13-7-10-26-60-51)62-54(41-48)52-14-8-11-27-61-52)12-4-2-3-9-25-59-43-49-23-24-57-58(42-49)73-39-35-69-31-30-67-33-37-71-56-16-6-5-15-55(56)70-36-32-66-28-29-68-34-38-72-57/h5-8,10-11,13-18,20-21,23-24,26-27,40-42,45,59H,2-4,9,12,25,28-39,43-44H2,1H3.
What are the key properties of CID 102448884?
CID 102448884 has a molecular weight of 989.21 g/mol, XLogP of 8.66, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102448884 is sourced from PubChem (CID 102448884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).