CID 174121897

C62H54BN2S — CID 174121897

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4sc7ccccc7c4cc2-5)-c2ccccc2C6(C)C)-c2cc(C(C)(C)C)ccc2C3(C)C)cc1
InChIInChI=1S/C62H54BN2S/c1-59(2,3)34-19-22-36(23-20-34)64-52-32-50-42(41-27-35(60(4,5)6)21-26-48(41)62(50,9)10)28-44(52)39-24-25-40-45-29-49-43(37-15-11-13-17-47(37)61(49,7)8)30-53(45)65-54-31-46-38-16-12-14-18-55(38)66-56(46)33-51(54)63-57(39)58(40)65/h11-33,64H,1-10H3
InChIKeyZSEXXGITYYNDDC-UHFFFAOYSA-N
MW870.01 g/mol
LogP15.74
Rot. Bonds3

About CID 174121897

CID 174121897 (PubChem CID 174121897) has the molecular formula C62H54BN2S and a molecular weight of 870.01 g/mol.

Molecular Properties

Compound NameCID 174121897
PubChem CID174121897
Molecular FormulaC62H54BN2S
Molecular Weight870.01 g/mol
Exact Mass869.41
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4sc7ccccc7c4cc2-5)-c2ccccc2C6(C)C)-c2cc(C(C)(C)C)ccc2C3(C)C)cc1
InChIInChI=1S/C62H54BN2S/c1-59(2,3)34-19-22-36(23-20-34)64-52-32-50-42(41-27-35(60(4,5)6)21-26-48(41)62(50,9)10)28-44(52)39-24-25-40-45-29-49-43(37-15-11-13-17-47(37)61(49,7)8)30-53(45)65-54-31-46-38-16-12-14-18-55(38)66-56(46)33-51(54)63-57(39)58(40)65/h11-33,64H,1-10H3
InChIKeyZSEXXGITYYNDDC-UHFFFAOYSA-N
XLogP15.74
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.01
LogP ≤ 515.74
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

CID 174121923
CID 174121923
CID 174123052
CID 174123052
CID 174122738
CID 174122738
CID 174122063
CID 174122063
CID 174122733
CID 174122733
CID 174122322
CID 174122322
CID 174122820
CID 174122820
CID 174124953
CID 174124953
CID 174127828
CID 174127828
CID 174122878
CID 174122878
CID 174123049
CID 174123049
CID 174128698
CID 174128698

Frequently Asked Questions

What is the IUPAC name of CID 174121897?
The IUPAC name of CID 174121897 (CID 174121897) is not available.
What is the SMILES notation for CID 174121897?
The canonical SMILES for CID 174121897 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4sc7ccccc7c4cc2-5)-c2ccccc2C6(C)C)-c2cc(C(C)(C)C)ccc2C3(C)C)cc1.
What is the InChIKey of CID 174121897?
The InChIKey is ZSEXXGITYYNDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54BN2S/c1-59(2,3)34-19-22-36(23-20-34)64-52-32-50-42(41-27-35(60(4,5)6)21-26-48(41)62(50,9)10)28-44(52)39-24-25-40-45-29-49-43(37-15-11-13-17-47(37)61(49,7)8)30-53(45)65-54-31-46-38-16-12-14-18-55(38)66-56(46)33-51(54)63-57(39)58(40)65/h11-33,64H,1-10H3.
What are the key properties of CID 174121897?
CID 174121897 has a molecular weight of 870.01 g/mol, XLogP of 15.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174121897 is sourced from PubChem (CID 174121897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).