CID 174120884

C58H54BN2OS — CID 174120884

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c4c(c5cc6c(cc5n4-c4cc5c(cc4[B]3)oc3ccccc35)C(C)(C)CCC6(C)C)c3c2sc2ccccc23)cc1
InChIInChI=1S/C58H54BN2OS/c1-55(2,3)32-19-22-34(23-20-32)60-43-24-21-33(56(4,5)6)27-38(43)51-52-53-49(50-36-16-12-14-18-48(36)63-54(50)51)39-28-40-41(58(9,10)26-25-57(40,7)8)30-44(39)61(53)45-29-37-35-15-11-13-17-46(35)62-47(37)31-42(45)59-52/h11-24,27-31,60H,25-26H2,1-10H3
InChIKeyUQJRMNYHIZZLKK-UHFFFAOYSA-N
MW837.96 g/mol
LogP15.37
Rot. Bonds3

About CID 174120884

CID 174120884 (PubChem CID 174120884) has the molecular formula C58H54BN2OS and a molecular weight of 837.96 g/mol.

Molecular Properties

Compound NameCID 174120884
PubChem CID174120884
Molecular FormulaC58H54BN2OS
Molecular Weight837.96 g/mol
Exact Mass837.40
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c4c(c5cc6c(cc5n4-c4cc5c(cc4[B]3)oc3ccccc35)C(C)(C)CCC6(C)C)c3c2sc2ccccc23)cc1
InChIInChI=1S/C58H54BN2OS/c1-55(2,3)32-19-22-34(23-20-32)60-43-24-21-33(56(4,5)6)27-38(43)51-52-53-49(50-36-16-12-14-18-48(36)63-54(50)51)39-28-40-41(58(9,10)26-25-57(40,7)8)30-44(39)61(53)45-29-37-35-15-11-13-17-46(35)62-47(37)31-42(45)59-52/h11-24,27-31,60H,25-26H2,1-10H3
InChIKeyUQJRMNYHIZZLKK-UHFFFAOYSA-N
XLogP15.37
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.96
LogP ≤ 515.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174120884 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 174120744
CID 174120744
CID 174120893
CID 174120893
CID 174120131
CID 174120131
CID 174120360
CID 174120360
CID 174131617
CID 174131617
CID 174120481
CID 174120481
CID 174118929
CID 174118929
CID 174120671
CID 174120671
CID 174127687
CID 174127687
CID 174120383
CID 174120383
47-(4-tert-butylphenyl)-19,19,22,22,40,40,43,43-octamethyl-5-oxa-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.06,11.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),6,8,10,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene
CID 174120885
CID 174114150
CID 174114150

Frequently Asked Questions

What is the IUPAC name of CID 174120884?
The IUPAC name of CID 174120884 (CID 174120884) is not available.
What is the SMILES notation for CID 174120884?
The canonical SMILES for CID 174120884 is CC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c4c(c5cc6c(cc5n4-c4cc5c(cc4[B]3)oc3ccccc35)C(C)(C)CCC6(C)C)c3c2sc2ccccc23)cc1.
What is the InChIKey of CID 174120884?
The InChIKey is UQJRMNYHIZZLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54BN2OS/c1-55(2,3)32-19-22-34(23-20-32)60-43-24-21-33(56(4,5)6)27-38(43)51-52-53-49(50-36-16-12-14-18-48(36)63-54(50)51)39-28-40-41(58(9,10)26-25-57(40,7)8)30-44(39)61(53)45-29-37-35-15-11-13-17-46(35)62-47(37)31-42(45)59-52/h11-24,27-31,60H,25-26H2,1-10H3.
What are the key properties of CID 174120884?
CID 174120884 has a molecular weight of 837.96 g/mol, XLogP of 15.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120884 is sourced from PubChem (CID 174120884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).