CID 58198004

C28H26N4O — CID 58198004

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCCc2ccccc2C1
InChIInChI=1S/C28H26N4O/c1-32-26(30)31-28(33-32)25-15-22(21-9-4-6-19(14-21)18-29)11-12-24(25)17-27(28)13-5-10-20-7-2-3-8-23(20)16-27/h2-4,6-9,11-12,14-15H,5,10,13,16-17H2,1H3,(H2,30,31)
InChIKeyFMKJWXIQQLHLGL-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.69
Rot. Bonds1

About CID 58198004

CID 58198004 (PubChem CID 58198004) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol.

Molecular Properties

Compound NameCID 58198004
PubChem CID58198004
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCCc2ccccc2C1
InChIInChI=1S/C28H26N4O/c1-32-26(30)31-28(33-32)25-15-22(21-9-4-6-19(14-21)18-29)11-12-24(25)17-27(28)13-5-10-20-7-2-3-8-23(20)16-27/h2-4,6-9,11-12,14-15H,5,10,13,16-17H2,1H3,(H2,30,31)
InChIKeyFMKJWXIQQLHLGL-UHFFFAOYSA-N
XLogP4.69
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 58198004?
The IUPAC name of CID 58198004 (CID 58198004) is not available.
What is the SMILES notation for CID 58198004?
The canonical SMILES for CID 58198004 is CN1OC2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCCc2ccccc2C1.
What is the InChIKey of CID 58198004?
The InChIKey is FMKJWXIQQLHLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-32-26(30)31-28(33-32)25-15-22(21-9-4-6-19(14-21)18-29)11-12-24(25)17-27(28)13-5-10-20-7-2-3-8-23(20)16-27/h2-4,6-9,11-12,14-15H,5,10,13,16-17H2,1H3,(H2,30,31).
What are the key properties of CID 58198004?
CID 58198004 has a molecular weight of 434.54 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198004 is sourced from PubChem (CID 58198004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).