CID 89055425

C29H27BN6O2S — CID 89055425

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc12
InChIInChI=1S/C29H27BN6O2S/c30-26-20-33-36-28(32-19-21-5-4-14-31-18-21)17-27(34-29(26)36)24-12-15-35(16-13-24)39(37,38)25-10-8-23(9-11-25)22-6-2-1-3-7-22/h1-11,14,17-18,20,24,32H,12-13,15-16,19H2
InChIKeySZDGBWWWVQIBCS-UHFFFAOYSA-N
MW534.45 g/mol
LogP3.77
Rot. Bonds7

About CID 89055425

CID 89055425 (PubChem CID 89055425) has the molecular formula C29H27BN6O2S and a molecular weight of 534.45 g/mol.

Molecular Properties

Compound NameCID 89055425
PubChem CID89055425
Molecular FormulaC29H27BN6O2S
Molecular Weight534.45 g/mol
Exact Mass534.20
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc12
InChIInChI=1S/C29H27BN6O2S/c30-26-20-33-36-28(32-19-21-5-4-14-31-18-21)17-27(34-29(26)36)24-12-15-35(16-13-24)39(37,38)25-10-8-23(9-11-25)22-6-2-1-3-7-22/h1-11,14,17-18,20,24,32H,12-13,15-16,19H2
InChIKeySZDGBWWWVQIBCS-UHFFFAOYSA-N
XLogP3.77
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89333667
CID 89333667
CID 89055298
CID 89055298
CID 89055611
CID 89055611
CID 89300686
CID 89300686
CID 89230995
CID 89230995
CID 89365660
CID 89365660
CID 89298098
CID 89298098
CID 89023533
CID 89023533
CID 89298101
CID 89298101
CID 89373674
CID 89373674
CID 89055919
CID 89055919
CID 89333689
CID 89333689

Frequently Asked Questions

What is the IUPAC name of CID 89055425?
The IUPAC name of CID 89055425 (CID 89055425) is not available.
What is the SMILES notation for CID 89055425?
The canonical SMILES for CID 89055425 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)nc12.
What is the InChIKey of CID 89055425?
The InChIKey is SZDGBWWWVQIBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BN6O2S/c30-26-20-33-36-28(32-19-21-5-4-14-31-18-21)17-27(34-29(26)36)24-12-15-35(16-13-24)39(37,38)25-10-8-23(9-11-25)22-6-2-1-3-7-22/h1-11,14,17-18,20,24,32H,12-13,15-16,19H2.
What are the key properties of CID 89055425?
CID 89055425 has a molecular weight of 534.45 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055425 is sourced from PubChem (CID 89055425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).