CID 174122733

C57H52BN2S — CID 174122733

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4c(cc2-5)C(C)(C)c2ccccc2-4)sc2ccccc26)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C57H52BN2S/c1-54(2,3)32-18-20-33(21-19-32)59-47-29-45-44(55(4,5)24-25-56(45,6)7)27-39(47)36-22-23-37-40-26-41-35-15-11-13-17-50(35)61-51(41)31-48(40)60-49-30-43-38(28-46(49)58-52(36)53(37)60)34-14-10-12-16-42(34)57(43,8)9/h10-23,26-31,59H,24-25H2,1-9H3
InChIKeyXOITYRIFKDCYJB-UHFFFAOYSA-N
MW807.94 g/mol
LogP14.48
Rot. Bonds3

About CID 174122733

CID 174122733 (PubChem CID 174122733) has the molecular formula C57H52BN2S and a molecular weight of 807.94 g/mol.

Molecular Properties

Compound NameCID 174122733
PubChem CID174122733
Molecular FormulaC57H52BN2S
Molecular Weight807.94 g/mol
Exact Mass807.39
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4c(cc2-5)C(C)(C)c2ccccc2-4)sc2ccccc26)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C57H52BN2S/c1-54(2,3)32-18-20-33(21-19-32)59-47-29-45-44(55(4,5)24-25-56(45,6)7)27-39(47)36-22-23-37-40-26-41-35-15-11-13-17-50(35)61-51(41)31-48(40)60-49-30-43-38(28-46(49)58-52(36)53(37)60)34-14-10-12-16-42(34)57(43,8)9/h10-23,26-31,59H,24-25H2,1-9H3
InChIKeyXOITYRIFKDCYJB-UHFFFAOYSA-N
XLogP14.48
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.94
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174122733 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174122738
CID 174122738
CID 174123052
CID 174123052
CID 174121923
CID 174121923
CID 174122063
CID 174122063
CID 174122878
CID 174122878
CID 174121897
CID 174121897
CID 174123049
CID 174123049
CID 174122322
CID 174122322
CID 174121676
CID 174121676
CID 174127828
CID 174127828
CID 174122820
CID 174122820
CID 174122030
CID 174122030

Frequently Asked Questions

What is the IUPAC name of CID 174122733?
The IUPAC name of CID 174122733 (CID 174122733) is not available.
What is the SMILES notation for CID 174122733?
The canonical SMILES for CID 174122733 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4c(cc2-5)C(C)(C)c2ccccc2-4)sc2ccccc26)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of CID 174122733?
The InChIKey is XOITYRIFKDCYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52BN2S/c1-54(2,3)32-18-20-33(21-19-32)59-47-29-45-44(55(4,5)24-25-56(45,6)7)27-39(47)36-22-23-37-40-26-41-35-15-11-13-17-50(35)61-51(41)31-48(40)60-49-30-43-38(28-46(49)58-52(36)53(37)60)34-14-10-12-16-42(34)57(43,8)9/h10-23,26-31,59H,24-25H2,1-9H3.
What are the key properties of CID 174122733?
CID 174122733 has a molecular weight of 807.94 g/mol, XLogP of 14.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122733 is sourced from PubChem (CID 174122733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).