CID 174100480

C23H21B5N4O5 — CID 174100480

IUPAC—
SMILES[B]C1(Oc2ccc3c(c2)OC([B])([B])C([B])([B])O3)CCN(c2nn3c(=O)ccnc3c(C)c2COC)CC1
InChIInChI=1S/C23H21B5N4O5/c1-13-15(12-34-2)20(30-32-18(33)5-8-29-19(13)32)31-9-6-21(24,7-10-31)35-14-3-4-16-17(11-14)37-23(27,28)22(25,26)36-16/h3-5,8,11H,6-7,9-10,12H2,1-2H3
InChIKeyDEAFIYHILJPRFN-UHFFFAOYSA-N
MW487.50 g/mol
LogP-0.16
Rot. Bonds5

About CID 174100480

CID 174100480 (PubChem CID 174100480) has the molecular formula C23H21B5N4O5 and a molecular weight of 487.50 g/mol.

Molecular Properties

Compound NameCID 174100480
PubChem CID174100480
Molecular FormulaC23H21B5N4O5
Molecular Weight487.50 g/mol
Exact Mass488.20
IUPAC Name—
SMILES[B]C1(Oc2ccc3c(c2)OC([B])([B])C([B])([B])O3)CCN(c2nn3c(=O)ccnc3c(C)c2COC)CC1
InChIInChI=1S/C23H21B5N4O5/c1-13-15(12-34-2)20(30-32-18(33)5-8-29-19(13)32)31-9-6-21(24,7-10-31)35-14-3-4-16-17(11-14)37-23(27,28)22(25,26)36-16/h3-5,8,11H,6-7,9-10,12H2,1-2H3
InChIKeyDEAFIYHILJPRFN-UHFFFAOYSA-N
XLogP-0.16
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174100480?
The IUPAC name of CID 174100480 (CID 174100480) is not available.
What is the SMILES notation for CID 174100480?
The canonical SMILES for CID 174100480 is [B]C1(Oc2ccc3c(c2)OC([B])([B])C([B])([B])O3)CCN(c2nn3c(=O)ccnc3c(C)c2COC)CC1.
What is the InChIKey of CID 174100480?
The InChIKey is DEAFIYHILJPRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21B5N4O5/c1-13-15(12-34-2)20(30-32-18(33)5-8-29-19(13)32)31-9-6-21(24,7-10-31)35-14-3-4-16-17(11-14)37-23(27,28)22(25,26)36-16/h3-5,8,11H,6-7,9-10,12H2,1-2H3.
What are the key properties of CID 174100480?
CID 174100480 has a molecular weight of 487.50 g/mol, XLogP of -0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100480 is sourced from PubChem (CID 174100480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).