CID 174127687

C60H48BN2O3 — CID 174127687

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2ccc3c4c6c(ccc4n4c3c2[B]c2cc3oc7ccccc7c3cc2-4)oc2ccccc26)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C60H48BN2O3/c1-58(2,3)32-16-18-33(19-17-32)62-45-31-53-39(40-27-42-43(29-51(40)66-53)60(6,7)25-24-59(42,4)5)26-38(45)35-20-21-37-54-46(22-23-50-55(54)36-13-9-11-15-49(36)64-50)63-47-28-41-34-12-8-10-14-48(34)65-52(41)30-44(47)61-56(35)57(37)63/h8-23,26-31,62H,24-25H2,1-7H3
InChIKeySHGYAVGLFJAGLI-UHFFFAOYSA-N
MW855.87 g/mol
LogP15.51
Rot. Bonds3

About CID 174127687

CID 174127687 (PubChem CID 174127687) has the molecular formula C60H48BN2O3 and a molecular weight of 855.87 g/mol.

Molecular Properties

Compound NameCID 174127687
PubChem CID174127687
Molecular FormulaC60H48BN2O3
Molecular Weight855.87 g/mol
Exact Mass855.38
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2ccc3c4c6c(ccc4n4c3c2[B]c2cc3oc7ccccc7c3cc2-4)oc2ccccc26)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C60H48BN2O3/c1-58(2,3)32-16-18-33(19-17-32)62-45-31-53-39(40-27-42-43(29-51(40)66-53)60(6,7)25-24-59(42,4)5)26-38(45)35-20-21-37-54-46(22-23-50-55(54)36-13-9-11-15-49(36)64-50)63-47-28-41-34-12-8-10-14-48(34)65-52(41)30-44(47)61-56(35)57(37)63/h8-23,26-31,62H,24-25H2,1-7H3
InChIKeySHGYAVGLFJAGLI-UHFFFAOYSA-N
XLogP15.51
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.87
LogP ≤ 515.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174122267
CID 174122267
CID 174127822
CID 174127822
CID 174128698
CID 174128698
CID 174127828
CID 174127828
CID 174122063
CID 174122063
CID 174122955
CID 174122955
CID 174122468
CID 174122468
CID 174120131
CID 174120131
CID 174123026
CID 174123026
CID 174121718
CID 174121718
CID 174120884
CID 174120884
CID 174122455
CID 174122455

Frequently Asked Questions

What is the IUPAC name of CID 174127687?
The IUPAC name of CID 174127687 (CID 174127687) is not available.
What is the SMILES notation for CID 174127687?
The canonical SMILES for CID 174127687 is CC(C)(C)c1ccc(Nc2cc3oc4cc5c(cc4c3cc2-c2ccc3c4c6c(ccc4n4c3c2[B]c2cc3oc7ccccc7c3cc2-4)oc2ccccc26)C(C)(C)CCC5(C)C)cc1.
What is the InChIKey of CID 174127687?
The InChIKey is SHGYAVGLFJAGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48BN2O3/c1-58(2,3)32-16-18-33(19-17-32)62-45-31-53-39(40-27-42-43(29-51(40)66-53)60(6,7)25-24-59(42,4)5)26-38(45)35-20-21-37-54-46(22-23-50-55(54)36-13-9-11-15-49(36)64-50)63-47-28-41-34-12-8-10-14-48(34)65-52(41)30-44(47)61-56(35)57(37)63/h8-23,26-31,62H,24-25H2,1-7H3.
What are the key properties of CID 174127687?
CID 174127687 has a molecular weight of 855.87 g/mol, XLogP of 15.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174127687 is sourced from PubChem (CID 174127687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).