CID 155428039

C60H42N2O4 — CID 155428039

IUPAC—
SMILESCOc1ccc(-c2cc3c(o2)C2(c4ccccc4N(c4ccccc4)c4ccccc42)c2cc(-c4ccc(OC)cc4)oc2C32c3ccccc3N(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C60H42N2O4/c1-63-43-33-29-39(30-34-43)55-37-49-57(65-55)60(47-23-11-15-27-53(47)62(42-19-7-4-8-20-42)54-28-16-12-24-48(54)60)50-38-56(40-31-35-44(64-2)36-32-40)66-58(50)59(49)45-21-9-13-25-51(45)61(41-17-5-3-6-18-41)52-26-14-10-22-46(52)59/h3-38H,1-2H3
InChIKeyPFMVEDVSIIEKNJ-UHFFFAOYSA-N
MW855.01 g/mol
LogP14.87
Rot. Bonds6

About CID 155428039

CID 155428039 (PubChem CID 155428039) has the molecular formula C60H42N2O4 and a molecular weight of 855.01 g/mol.

Molecular Properties

Compound NameCID 155428039
PubChem CID155428039
Molecular FormulaC60H42N2O4
Molecular Weight855.01 g/mol
Exact Mass854.31
IUPAC Name—
SMILESCOc1ccc(-c2cc3c(o2)C2(c4ccccc4N(c4ccccc4)c4ccccc42)c2cc(-c4ccc(OC)cc4)oc2C32c3ccccc3N(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C60H42N2O4/c1-63-43-33-29-39(30-34-43)55-37-49-57(65-55)60(47-23-11-15-27-53(47)62(42-19-7-4-8-20-42)54-28-16-12-24-48(54)60)50-38-56(40-31-35-44(64-2)36-32-40)66-58(50)59(49)45-21-9-13-25-51(45)61(41-17-5-3-6-18-41)52-26-14-10-22-46(52)59/h3-38H,1-2H3
InChIKeyPFMVEDVSIIEKNJ-UHFFFAOYSA-N
XLogP14.87
TPSA51.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.01
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze CID 155428039 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 155428039?
The IUPAC name of CID 155428039 (CID 155428039) is not available.
What is the SMILES notation for CID 155428039?
The canonical SMILES for CID 155428039 is COc1ccc(-c2cc3c(o2)C2(c4ccccc4N(c4ccccc4)c4ccccc42)c2cc(-c4ccc(OC)cc4)oc2C32c3ccccc3N(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of CID 155428039?
The InChIKey is PFMVEDVSIIEKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2O4/c1-63-43-33-29-39(30-34-43)55-37-49-57(65-55)60(47-23-11-15-27-53(47)62(42-19-7-4-8-20-42)54-28-16-12-24-48(54)60)50-38-56(40-31-35-44(64-2)36-32-40)66-58(50)59(49)45-21-9-13-25-51(45)61(41-17-5-3-6-18-41)52-26-14-10-22-46(52)59/h3-38H,1-2H3.
What are the key properties of CID 155428039?
CID 155428039 has a molecular weight of 855.01 g/mol, XLogP of 14.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155428039 is sourced from PubChem (CID 155428039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).