CID 174123026

C52H34BN2OS2 — CID 174123026

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4cc5sc6ccccc6c5cc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)cc1
InChIInChI=1S/C52H34BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)54-41-26-45-37(30-10-4-7-13-44(30)56-45)22-35(41)33-20-21-34-36-25-48-39(32-12-6-9-15-47(32)57-48)24-42(36)55-43-27-49-38(23-40(43)53-50(33)51(34)55)31-11-5-8-14-46(31)58-49/h4-27,54H,1-3H3
InChIKeyKWCTXXDKDVQXAN-UHFFFAOYSA-N
MW777.80 g/mol
LogP14.10
Rot. Bonds3

About CID 174123026

CID 174123026 (PubChem CID 174123026) has the molecular formula C52H34BN2OS2 and a molecular weight of 777.80 g/mol.

Molecular Properties

Compound NameCID 174123026
PubChem CID174123026
Molecular FormulaC52H34BN2OS2
Molecular Weight777.80 g/mol
Exact Mass777.22
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4cc5sc6ccccc6c5cc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)cc1
InChIInChI=1S/C52H34BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)54-41-26-45-37(30-10-4-7-13-44(30)56-45)22-35(41)33-20-21-34-36-25-48-39(32-12-6-9-15-47(32)57-48)24-42(36)55-43-27-49-38(23-40(43)53-50(33)51(34)55)31-11-5-8-14-46(31)58-49/h4-27,54H,1-3H3
InChIKeyKWCTXXDKDVQXAN-UHFFFAOYSA-N
XLogP14.10
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.80
LogP ≤ 514.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 174123026 with MolForge

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

Launch Full Analysis

Related Compounds

CID 174122499
CID 174122499
CID 174122955
CID 174122955
CID 174122468
CID 174122468
CID 174127822
CID 174127822
CID 174122322
CID 174122322
CID 174123049
CID 174123049
CID 174128698
CID 174128698
CID 174122668
CID 174122668
CID 174121923
CID 174121923
CID 174123052
CID 174123052
CID 174124422
CID 174124422
CID 174122878
CID 174122878

Frequently Asked Questions

What is the IUPAC name of CID 174123026?
The IUPAC name of CID 174123026 (CID 174123026) is not available.
What is the SMILES notation for CID 174123026?
The canonical SMILES for CID 174123026 is CC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4cc5sc6ccccc6c5cc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)cc1.
What is the InChIKey of CID 174123026?
The InChIKey is KWCTXXDKDVQXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)54-41-26-45-37(30-10-4-7-13-44(30)56-45)22-35(41)33-20-21-34-36-25-48-39(32-12-6-9-15-47(32)57-48)24-42(36)55-43-27-49-38(23-40(43)53-50(33)51(34)55)31-11-5-8-14-46(31)58-49/h4-27,54H,1-3H3.
What are the key properties of CID 174123026?
CID 174123026 has a molecular weight of 777.80 g/mol, XLogP of 14.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174123026 is sourced from PubChem (CID 174123026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).