CID 174133064

C66H45BN3S — CID 174133064

IUPAC—
SMILES[B]1c2ccc(-c3ccccc3)cc2N(c2cccc(-c3ccccc3)c2)c2c1c(-c1ccc(N(c3ccccc3)c3ccccc3)cc1Nc1cccc(-c3ccccc3)c1)cc1sc3ccccc3c21
InChIInChI=1S/C66H45BN3S/c1-6-20-45(21-7-1)48-26-18-28-51(40-48)68-60-43-55(69(52-29-12-4-13-30-52)53-31-14-5-15-32-53)37-38-56(60)58-44-63-64(57-34-16-17-35-62(57)71-63)66-65(58)67-59-39-36-50(47-24-10-3-11-25-47)42-61(59)70(66)54-33-19-27-49(41-54)46-22-8-2-9-23-46/h1-44,68H
InChIKeyOMSNGLRAVFJELH-UHFFFAOYSA-N
MW922.99 g/mol
LogP17.37
Rot. Bonds10

About CID 174133064

CID 174133064 (PubChem CID 174133064) has the molecular formula C66H45BN3S and a molecular weight of 922.99 g/mol.

Molecular Properties

Compound NameCID 174133064
PubChem CID174133064
Molecular FormulaC66H45BN3S
Molecular Weight922.99 g/mol
Exact Mass922.34
IUPAC Name—
SMILES[B]1c2ccc(-c3ccccc3)cc2N(c2cccc(-c3ccccc3)c2)c2c1c(-c1ccc(N(c3ccccc3)c3ccccc3)cc1Nc1cccc(-c3ccccc3)c1)cc1sc3ccccc3c21
InChIInChI=1S/C66H45BN3S/c1-6-20-45(21-7-1)48-26-18-28-51(40-48)68-60-43-55(69(52-29-12-4-13-30-52)53-31-14-5-15-32-53)37-38-56(60)58-44-63-64(57-34-16-17-35-62(57)71-63)66-65(58)67-59-39-36-50(47-24-10-3-11-25-47)42-61(59)70(66)54-33-19-27-49(41-54)46-22-8-2-9-23-46/h1-44,68H
InChIKeyOMSNGLRAVFJELH-UHFFFAOYSA-N
XLogP17.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.99
LogP ≤ 517.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174133064 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 174133062
CID 174133062
CID 174018434
CID 174018434
CID 174016747
CID 174016747
CID 174133024
CID 174133024
N-(4-dibenzothiophen-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831978
7-N,7-N-diphenyl-3-N-(3-phenylphenyl)dibenzothiophene-3,7-diamine
CID 131979998
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146578528
N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 170042369
N-(4-dibenzothiophen-1-ylphenyl)-N,5,9-triphenylcarbazol-2-amine
CID 169009610
N-(3-dibenzothiophen-2-ylphenyl)-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 155240364
CID 174132991
CID 174132991
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333

Frequently Asked Questions

What is the IUPAC name of CID 174133064?
The IUPAC name of CID 174133064 (CID 174133064) is not available.
What is the SMILES notation for CID 174133064?
The canonical SMILES for CID 174133064 is [B]1c2ccc(-c3ccccc3)cc2N(c2cccc(-c3ccccc3)c2)c2c1c(-c1ccc(N(c3ccccc3)c3ccccc3)cc1Nc1cccc(-c3ccccc3)c1)cc1sc3ccccc3c21.
What is the InChIKey of CID 174133064?
The InChIKey is OMSNGLRAVFJELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45BN3S/c1-6-20-45(21-7-1)48-26-18-28-51(40-48)68-60-43-55(69(52-29-12-4-13-30-52)53-31-14-5-15-32-53)37-38-56(60)58-44-63-64(57-34-16-17-35-62(57)71-63)66-65(58)67-59-39-36-50(47-24-10-3-11-25-47)42-61(59)70(66)54-33-19-27-49(41-54)46-22-8-2-9-23-46/h1-44,68H.
What are the key properties of CID 174133064?
CID 174133064 has a molecular weight of 922.99 g/mol, XLogP of 17.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133064 is sourced from PubChem (CID 174133064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).