CID 174121923

C58H46BN2S — CID 174121923

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4c(cc2-5)sc2ccccc24)-c2ccccc2C6(C)C)-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C58H46BN2S/c1-56(2,3)32-20-22-33(23-21-32)60-49-30-47-39(34-14-8-11-17-44(34)58(47,6)7)26-41(49)37-24-25-38-42-27-46-40(35-15-9-12-18-45(35)57(46,4)5)29-50(42)61-51-31-53-43(28-48(51)59-54(37)55(38)61)36-16-10-13-19-52(36)62-53/h8-31,60H,1-7H3
InChIKeyXOZQXFSMDVDKQU-UHFFFAOYSA-N
MW813.90 g/mol
LogP14.44
Rot. Bonds3

About CID 174121923

CID 174121923 (PubChem CID 174121923) has the molecular formula C58H46BN2S and a molecular weight of 813.90 g/mol.

Molecular Properties

Compound NameCID 174121923
PubChem CID174121923
Molecular FormulaC58H46BN2S
Molecular Weight813.90 g/mol
Exact Mass813.35
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4c(cc2-5)sc2ccccc24)-c2ccccc2C6(C)C)-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C58H46BN2S/c1-56(2,3)32-20-22-33(23-21-32)60-49-30-47-39(34-14-8-11-17-44(34)58(47,6)7)26-41(49)37-24-25-38-42-27-46-40(35-15-9-12-18-45(35)57(46,4)5)29-50(42)61-51-31-53-43(28-48(51)59-54(37)55(38)61)36-16-10-13-19-52(36)62-53/h8-31,60H,1-7H3
InChIKeyXOZQXFSMDVDKQU-UHFFFAOYSA-N
XLogP14.44
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.90
LogP ≤ 514.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174123052
CID 174123052
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CID 174122063
CID 174122063
CID 174122322
CID 174122322
CID 174124953
CID 174124953
CID 174122878
CID 174122878
CID 174123049
CID 174123049
CID 174122820
CID 174122820
CID 174127828
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CID 174123026
CID 174123026

Frequently Asked Questions

What is the IUPAC name of CID 174121923?
The IUPAC name of CID 174121923 (CID 174121923) is not available.
What is the SMILES notation for CID 174121923?
The canonical SMILES for CID 174121923 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4c(cc2-5)sc2ccccc24)-c2ccccc2C6(C)C)-c2ccccc2C3(C)C)cc1.
What is the InChIKey of CID 174121923?
The InChIKey is XOZQXFSMDVDKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46BN2S/c1-56(2,3)32-20-22-33(23-21-32)60-49-30-47-39(34-14-8-11-17-44(34)58(47,6)7)26-41(49)37-24-25-38-42-27-46-40(35-15-9-12-18-45(35)57(46,4)5)29-50(42)61-51-31-53-43(28-48(51)59-54(37)55(38)61)36-16-10-13-19-52(36)62-53/h8-31,60H,1-7H3.
What are the key properties of CID 174121923?
CID 174121923 has a molecular weight of 813.90 g/mol, XLogP of 14.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174121923 is sourced from PubChem (CID 174121923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).