CID 174113421

C66H68BN2S — CID 174113421

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3cc4c(cc3-c3cc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n6c5c3[B]c3cc5c(cc3-6)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)ccc21
InChIInChI=1S/C66H68BN2S/c1-61(2)26-27-62(3,4)47-32-38(24-25-46(47)61)68-53-36-50-48(63(5,6)28-30-65(50,9)10)34-43(53)45-33-44(41-21-17-20-40-39-18-14-16-23-56(39)70-60(40)41)57-42-19-13-15-22-54(42)69-55-37-51-49(35-52(55)67-58(45)59(57)69)64(7,8)29-31-66(51,11)12/h13-25,32-37,68H,26-31H2,1-12H3
InChIKeyVPJBDSZZZXKZIB-UHFFFAOYSA-N
MW932.16 g/mol
LogP17.24
Rot. Bonds4

About CID 174113421

CID 174113421 (PubChem CID 174113421) has the molecular formula C66H68BN2S and a molecular weight of 932.16 g/mol.

Molecular Properties

Compound NameCID 174113421
PubChem CID174113421
Molecular FormulaC66H68BN2S
Molecular Weight932.16 g/mol
Exact Mass931.52
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3cc4c(cc3-c3cc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n6c5c3[B]c3cc5c(cc3-6)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)ccc21
InChIInChI=1S/C66H68BN2S/c1-61(2)26-27-62(3,4)47-32-38(24-25-46(47)61)68-53-36-50-48(63(5,6)28-30-65(50,9)10)34-43(53)45-33-44(41-21-17-20-40-39-18-14-16-23-56(39)70-60(40)41)57-42-19-13-15-22-54(42)69-55-37-51-49(35-52(55)67-58(45)59(57)69)64(7,8)29-31-66(51,11)12/h13-25,32-37,68H,26-31H2,1-12H3
InChIKeyVPJBDSZZZXKZIB-UHFFFAOYSA-N
XLogP17.24
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.16
LogP ≤ 517.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174113421 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 174113646
CID 174113646
CID 174114849
CID 174114849
CID 174015734
CID 174015734
CID 174017078
CID 174017078
CID 174015478
CID 174015478
CID 174115151
CID 174115151
CID 174120893
CID 174120893
CID 174122733
CID 174122733
CID 174152046
CID 174152046
CID 174114295
CID 174114295
CID 174122878
CID 174122878
CID 174120383
CID 174120383

Frequently Asked Questions

What is the IUPAC name of CID 174113421?
The IUPAC name of CID 174113421 (CID 174113421) is not available.
What is the SMILES notation for CID 174113421?
The canonical SMILES for CID 174113421 is CC1(C)CCC(C)(C)c2cc(Nc3cc4c(cc3-c3cc(-c5cccc6c5sc5ccccc56)c5c6ccccc6n6c5c3[B]c3cc5c(cc3-6)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)ccc21.
What is the InChIKey of CID 174113421?
The InChIKey is VPJBDSZZZXKZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68BN2S/c1-61(2)26-27-62(3,4)47-32-38(24-25-46(47)61)68-53-36-50-48(63(5,6)28-30-65(50,9)10)34-43(53)45-33-44(41-21-17-20-40-39-18-14-16-23-56(39)70-60(40)41)57-42-19-13-15-22-54(42)69-55-37-51-49(35-52(55)67-58(45)59(57)69)64(7,8)29-31-66(51,11)12/h13-25,32-37,68H,26-31H2,1-12H3.
What are the key properties of CID 174113421?
CID 174113421 has a molecular weight of 932.16 g/mol, XLogP of 17.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113421 is sourced from PubChem (CID 174113421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).