CID 174127828

C55H40BN2OS — CID 174127828

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4c5c(ccc4n4c3c2[B]c2cc3c(cc2-4)C(C)(C)c2ccccc2-3)oc2ccccc25)cc1
InChIInChI=1S/C55H40BN2OS/c1-54(2,3)30-18-20-31(21-19-30)57-43-29-49-39(33-13-8-11-17-48(33)60-49)26-38(43)34-22-23-36-50-44(24-25-47-51(50)35-14-7-10-16-46(35)59-47)58-45-28-41-37(27-42(45)56-52(34)53(36)58)32-12-6-9-15-40(32)55(41,4)5/h6-29,57H,1-5H3
InChIKeyZKXWTRYRVGGGHD-UHFFFAOYSA-N
MW787.82 g/mol
LogP14.03
Rot. Bonds3

About CID 174127828

CID 174127828 (PubChem CID 174127828) has the molecular formula C55H40BN2OS and a molecular weight of 787.82 g/mol.

Molecular Properties

Compound NameCID 174127828
PubChem CID174127828
Molecular FormulaC55H40BN2OS
Molecular Weight787.82 g/mol
Exact Mass787.30
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4c5c(ccc4n4c3c2[B]c2cc3c(cc2-4)C(C)(C)c2ccccc2-3)oc2ccccc25)cc1
InChIInChI=1S/C55H40BN2OS/c1-54(2,3)30-18-20-31(21-19-30)57-43-29-49-39(33-13-8-11-17-48(33)60-49)26-38(43)34-22-23-36-50-44(24-25-47-51(50)35-14-7-10-16-46(35)59-47)58-45-28-41-37(27-42(45)56-52(34)53(36)58)32-12-6-9-15-40(32)55(41,4)5/h6-29,57H,1-5H3
InChIKeyZKXWTRYRVGGGHD-UHFFFAOYSA-N
XLogP14.03
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.82
LogP ≤ 514.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174127822
CID 174127822
CID 174128698
CID 174128698
CID 174122322
CID 174122322
CID 174123052
CID 174123052
CID 174121923
CID 174121923
CID 174122738
CID 174122738
CID 174122733
CID 174122733
CID 174122063
CID 174122063
CID 174121897
CID 174121897
CID 174122499
CID 174122499
CID 174122955
CID 174122955
CID 174122468
CID 174122468

Frequently Asked Questions

What is the IUPAC name of CID 174127828?
The IUPAC name of CID 174127828 (CID 174127828) is not available.
What is the SMILES notation for CID 174127828?
The canonical SMILES for CID 174127828 is CC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4c5c(ccc4n4c3c2[B]c2cc3c(cc2-4)C(C)(C)c2ccccc2-3)oc2ccccc25)cc1.
What is the InChIKey of CID 174127828?
The InChIKey is ZKXWTRYRVGGGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40BN2OS/c1-54(2,3)30-18-20-31(21-19-30)57-43-29-49-39(33-13-8-11-17-48(33)60-49)26-38(43)34-22-23-36-50-44(24-25-47-51(50)35-14-7-10-16-46(35)59-47)58-45-28-41-37(27-42(45)56-52(34)53(36)58)32-12-6-9-15-40(32)55(41,4)5/h6-29,57H,1-5H3.
What are the key properties of CID 174127828?
CID 174127828 has a molecular weight of 787.82 g/mol, XLogP of 14.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174127828 is sourced from PubChem (CID 174127828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).