CID 174128698

C55H40BN2OS — CID 174128698

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4c5c(ccc4n4c3c2[B]c2cc3sc6ccccc6c3cc2-4)C(C)(C)c2ccccc2-5)cc1
InChIInChI=1S/C55H40BN2OS/c1-54(2,3)30-18-20-31(21-19-30)57-43-29-47-38(32-12-7-10-16-46(32)59-47)26-37(43)34-22-23-36-51-44(25-24-41-50(51)35-14-6-9-15-40(35)55(41,4)5)58-45-27-39-33-13-8-11-17-48(33)60-49(39)28-42(45)56-52(34)53(36)58/h6-29,57H,1-5H3
InChIKeyRIOQSSSXPJJLQM-UHFFFAOYSA-N
MW787.82 g/mol
LogP14.03
Rot. Bonds3

About CID 174128698

CID 174128698 (PubChem CID 174128698) has the molecular formula C55H40BN2OS and a molecular weight of 787.82 g/mol.

Molecular Properties

Compound NameCID 174128698
PubChem CID174128698
Molecular FormulaC55H40BN2OS
Molecular Weight787.82 g/mol
Exact Mass787.30
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4c5c(ccc4n4c3c2[B]c2cc3sc6ccccc6c3cc2-4)C(C)(C)c2ccccc2-5)cc1
InChIInChI=1S/C55H40BN2OS/c1-54(2,3)30-18-20-31(21-19-30)57-43-29-47-38(32-12-7-10-16-46(32)59-47)26-37(43)34-22-23-36-51-44(25-24-41-50(51)35-14-6-9-15-40(35)55(41,4)5)58-45-27-39-33-13-8-11-17-48(33)60-49(39)28-42(45)56-52(34)53(36)58/h6-29,57H,1-5H3
InChIKeyRIOQSSSXPJJLQM-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 174122322
CID 174122322
CID 174127822
CID 174127822
CID 174127828
CID 174127828
CID 174123026
CID 174123026
CID 174122955
CID 174122955
CID 174122468
CID 174122468
CID 174122499
CID 174122499
CID 174122063
CID 174122063
CID 174121897
CID 174121897
CID 174127687
CID 174127687
CID 174120744
CID 174120744
CID 174122738
CID 174122738

Frequently Asked Questions

What is the IUPAC name of CID 174128698?
The IUPAC name of CID 174128698 (CID 174128698) is not available.
What is the SMILES notation for CID 174128698?
The canonical SMILES for CID 174128698 is CC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4c5c(ccc4n4c3c2[B]c2cc3sc6ccccc6c3cc2-4)C(C)(C)c2ccccc2-5)cc1.
What is the InChIKey of CID 174128698?
The InChIKey is RIOQSSSXPJJLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40BN2OS/c1-54(2,3)30-18-20-31(21-19-30)57-43-29-47-38(32-12-7-10-16-46(32)59-47)26-37(43)34-22-23-36-51-44(25-24-41-50(51)35-14-6-9-15-40(35)55(41,4)5)58-45-27-39-33-13-8-11-17-48(33)60-49(39)28-42(45)56-52(34)53(36)58/h6-29,57H,1-5H3.
What are the key properties of CID 174128698?
CID 174128698 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 174128698 is sourced from PubChem (CID 174128698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).