CID 174124117

C55H46BN2OS — CID 174124117

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2sc4ccc(C(C)(C)C)cc4c2-5)oc2ccccc26)-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C55H46BN2OS/c1-53(2,3)30-17-20-32(21-18-30)57-44-28-43-37(33-13-9-11-15-42(33)55(43,7)8)26-38(44)35-22-23-36-39-27-40-34-14-10-12-16-46(34)59-47(40)29-45(39)58-50(36)49(35)56-52-51(58)41-25-31(54(4,5)6)19-24-48(41)60-52/h9-29,57H,1-8H3
InChIKeyYLAOXPDVURYLDC-UHFFFAOYSA-N
MW793.87 g/mol
LogP14.18
Rot. Bonds3

About CID 174124117

CID 174124117 (PubChem CID 174124117) has the molecular formula C55H46BN2OS and a molecular weight of 793.87 g/mol.

Molecular Properties

Compound NameCID 174124117
PubChem CID174124117
Molecular FormulaC55H46BN2OS
Molecular Weight793.87 g/mol
Exact Mass793.34
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2sc4ccc(C(C)(C)C)cc4c2-5)oc2ccccc26)-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C55H46BN2OS/c1-53(2,3)30-17-20-32(21-18-30)57-44-28-43-37(33-13-9-11-15-42(33)55(43,7)8)26-38(44)35-22-23-36-39-27-40-34-14-10-12-16-46(34)59-47(40)29-45(39)58-50(36)49(35)56-52-51(58)41-25-31(54(4,5)6)19-24-48(41)60-52/h9-29,57H,1-8H3
InChIKeyYLAOXPDVURYLDC-UHFFFAOYSA-N
XLogP14.18
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.87
LogP ≤ 514.18
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 174124953
CID 174124953
CID 174122322
CID 174122322
CID 174122455
CID 174122455
CID 174122738
CID 174122738
CID 174121923
CID 174121923
CID 174124422
CID 174124422
CID 174124234
CID 174124234
CID 174123052
CID 174123052
CID 174121897
CID 174121897
CID 174122063
CID 174122063
CID 174122820
CID 174122820
CID 174122499
CID 174122499

Frequently Asked Questions

What is the IUPAC name of CID 174124117?
The IUPAC name of CID 174124117 (CID 174124117) is not available.
What is the SMILES notation for CID 174124117?
The canonical SMILES for CID 174124117 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2sc4ccc(C(C)(C)C)cc4c2-5)oc2ccccc26)-c2ccccc2C3(C)C)cc1.
What is the InChIKey of CID 174124117?
The InChIKey is YLAOXPDVURYLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46BN2OS/c1-53(2,3)30-17-20-32(21-18-30)57-44-28-43-37(33-13-9-11-15-42(33)55(43,7)8)26-38(44)35-22-23-36-39-27-40-34-14-10-12-16-46(34)59-47(40)29-45(39)58-50(36)49(35)56-52-51(58)41-25-31(54(4,5)6)19-24-48(41)60-52/h9-29,57H,1-8H3.
What are the key properties of CID 174124117?
CID 174124117 has a molecular weight of 793.87 g/mol, XLogP of 14.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174124117 is sourced from PubChem (CID 174124117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).