CID 174069111

C48H41B2N3OS3 — CID 174069111

IUPAC—
SMILES[B]S(C)(C)C1(S([B])(C)C)c2ccccc2Oc2c1cccc2S(c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C48H41B2N3OS3/c1-55(2,49)48(56(3,4)50)38-25-11-16-31-44(38)54-46-39(48)26-18-32-45(46)57(35-20-7-5-8-21-35,36-22-9-6-10-23-36)37-24-17-19-34(33-37)52-42-29-14-15-30-43(42)53-41-28-13-12-27-40(41)51-47(52)53/h5-33H,1-4H3
InChIKeyIVHVVKFZMGFVKT-UHFFFAOYSA-N
MW793.70 g/mol
LogP12.37
Rot. Bonds7

About CID 174069111

CID 174069111 (PubChem CID 174069111) has the molecular formula C48H41B2N3OS3 and a molecular weight of 793.70 g/mol.

Molecular Properties

Compound NameCID 174069111
PubChem CID174069111
Molecular FormulaC48H41B2N3OS3
Molecular Weight793.70 g/mol
Exact Mass793.26
IUPAC Name—
SMILES[B]S(C)(C)C1(S([B])(C)C)c2ccccc2Oc2c1cccc2S(c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
InChIInChI=1S/C48H41B2N3OS3/c1-55(2,49)48(56(3,4)50)38-25-11-16-31-44(38)54-46-39(48)26-18-32-45(46)57(35-20-7-5-8-21-35,36-22-9-6-10-23-36)37-24-17-19-34(33-37)52-42-29-14-15-30-43(42)53-41-28-13-12-27-40(41)51-47(52)53/h5-33H,1-4H3
InChIKeyIVHVVKFZMGFVKT-UHFFFAOYSA-N
XLogP12.37
TPSA31.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.70
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174069111 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

5-[5-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-dimethylxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140920098
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-methyl-phenyl-[3-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-4-(trideuteriomethyl)phenyl]silane
CID 140937535
CID 174068643
CID 174068643
CID 174068644
CID 174068644
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane
CID 174068674
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[1,1,4,4,4-pentadeuterio-3-methyl-3-(trideuteriomethyl)butyl]xanthen-4-yl]-diphenylsilane
CID 158938346
5-(2-phenylbenzotriazol-5-yl)benzimidazolo[1,2-a]benzimidazole
CID 118429566
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[dideuterio-(4,6-diphenylpyrimidin-2-yl)methyl]xanthen-4-yl]-diphenylsilane
CID 168793198
bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
CID 153462912
5-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-9,9-bis(trideuteriomethyl)xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 167413458
5-[9-(9,9'-spirobi[xanthene]-2-yl)carbazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 170785662
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis(1,3-thiazol-2-ylmethyl)xanthen-4-yl]-diphenylsilane
CID 174068621

Frequently Asked Questions

What is the IUPAC name of CID 174069111?
The IUPAC name of CID 174069111 (CID 174069111) is not available.
What is the SMILES notation for CID 174069111?
The canonical SMILES for CID 174069111 is [B]S(C)(C)C1(S([B])(C)C)c2ccccc2Oc2c1cccc2S(c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.
What is the InChIKey of CID 174069111?
The InChIKey is IVHVVKFZMGFVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41B2N3OS3/c1-55(2,49)48(56(3,4)50)38-25-11-16-31-44(38)54-46-39(48)26-18-32-45(46)57(35-20-7-5-8-21-35,36-22-9-6-10-23-36)37-24-17-19-34(33-37)52-42-29-14-15-30-43(42)53-41-28-13-12-27-40(41)51-47(52)53/h5-33H,1-4H3.
What are the key properties of CID 174069111?
CID 174069111 has a molecular weight of 793.70 g/mol, XLogP of 12.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174069111 is sourced from PubChem (CID 174069111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).