CID 174120001

C41H23B5N2O — CID 174120001

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc3c(-n4c(CC)nc5ccccc54)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([B])c1[B]
InChIInChI=1S/C41H23B5N2O/c1-2-32-47-28-14-6-7-15-29(28)48(32)41-23-11-4-3-10-22(23)34(26-13-9-17-31-35(26)25-12-5-8-16-30(25)49-31)27-20-21(18-19-24(27)41)33-36(42)38(44)40(46)39(45)37(33)43/h3-20H,2H2,1H3
InChIKeyDELXXUXSHHLAAC-UHFFFAOYSA-N
MW613.71 g/mol
LogP5.10
Rot. Bonds4

About CID 174120001

CID 174120001 (PubChem CID 174120001) has the molecular formula C41H23B5N2O and a molecular weight of 613.71 g/mol.

Molecular Properties

Compound NameCID 174120001
PubChem CID174120001
Molecular FormulaC41H23B5N2O
Molecular Weight613.71 g/mol
Exact Mass614.23
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc3c(-n4c(CC)nc5ccccc54)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([B])c1[B]
InChIInChI=1S/C41H23B5N2O/c1-2-32-47-28-14-6-7-15-29(28)48(32)41-23-11-4-3-10-22(23)34(26-13-9-17-31-35(26)25-12-5-8-16-30(25)49-31)27-20-21(18-19-24(27)41)33-36(42)38(44)40(46)39(45)37(33)43/h3-20H,2H2,1H3
InChIKeyDELXXUXSHHLAAC-UHFFFAOYSA-N
XLogP5.10
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze CID 174120001 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

1-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)-2-ethylbenzimidazole
CID 170236505
CID 174120240
CID 174120240
CID 174120328
CID 174120328
1-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]-2-ethylbenzimidazole
CID 170236605
CID 174120702
CID 174120702
1-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)-2-ethylbenzimidazole
CID 170236506
1-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
CID 169071484
CID 174119147
CID 174119147
2-ethyl-1-(10-phenanthren-9-ylanthracen-9-yl)benzimidazole
CID 152897152
CID 174119126
CID 174119126
3-[9-[4-(2-ethylbenzimidazol-1-yl)phenyl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 134594958
CID 174118896
CID 174118896

Frequently Asked Questions

What is the IUPAC name of CID 174120001?
The IUPAC name of CID 174120001 (CID 174120001) is not available.
What is the SMILES notation for CID 174120001?
The canonical SMILES for CID 174120001 is [B]c1c([B])c([B])c(-c2ccc3c(-n4c(CC)nc5ccccc54)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([B])c1[B].
What is the InChIKey of CID 174120001?
The InChIKey is DELXXUXSHHLAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23B5N2O/c1-2-32-47-28-14-6-7-15-29(28)48(32)41-23-11-4-3-10-22(23)34(26-13-9-17-31-35(26)25-12-5-8-16-30(25)49-31)27-20-21(18-19-24(27)41)33-36(42)38(44)40(46)39(45)37(33)43/h3-20H,2H2,1H3.
What are the key properties of CID 174120001?
CID 174120001 has a molecular weight of 613.71 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120001 is sourced from PubChem (CID 174120001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).