CID 174120240

C46H25B5N2O — CID 174120240

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc3c(-c4ccccc4-n4c(C)nc5ccccc54)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([B])c1[B]
InChIInChI=1S/C46H25B5N2O/c1-24-52-33-16-6-8-18-35(33)53(24)34-17-7-4-13-29(34)39-26-11-2-3-12-27(26)40(31-15-10-20-37-41(31)30-14-5-9-19-36(30)54-37)32-23-25(21-22-28(32)39)38-42(47)44(49)46(51)45(50)43(38)48/h2-23H,1H3
InChIKeyPIQIUUSNJXDXFU-UHFFFAOYSA-N
MW675.78 g/mol
LogP6.51
Rot. Bonds4

About CID 174120240

CID 174120240 (PubChem CID 174120240) has the molecular formula C46H25B5N2O and a molecular weight of 675.78 g/mol.

Molecular Properties

Compound NameCID 174120240
PubChem CID174120240
Molecular FormulaC46H25B5N2O
Molecular Weight675.78 g/mol
Exact Mass676.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc3c(-c4ccccc4-n4c(C)nc5ccccc54)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([B])c1[B]
InChIInChI=1S/C46H25B5N2O/c1-24-52-33-16-6-8-18-35(33)53(24)34-17-7-4-13-29(34)39-26-11-2-3-12-27(26)40(31-15-10-20-37-41(31)30-14-5-9-19-36(30)54-37)32-23-25(21-22-28(32)39)38-42(47)44(49)46(51)45(50)43(38)48/h2-23H,1H3
InChIKeyPIQIUUSNJXDXFU-UHFFFAOYSA-N
XLogP6.51
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 56.51
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'}

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Related Compounds

CID 174120001
CID 174120001
CID 174120328
CID 174120328
1-[2-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylbenzimidazole
CID 170235690
1-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)-2-ethylbenzimidazole
CID 170236505
1-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]-2-ethylbenzimidazole
CID 170236605
1-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
CID 169071484
1-[2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 169072041
2-methyl-1-[2-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 170235498
CID 174120702
CID 174120702
1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole
CID 170236099
1-[2-[4-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071600
2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071309

Frequently Asked Questions

What is the IUPAC name of CID 174120240?
The IUPAC name of CID 174120240 (CID 174120240) is not available.
What is the SMILES notation for CID 174120240?
The canonical SMILES for CID 174120240 is [B]c1c([B])c([B])c(-c2ccc3c(-c4ccccc4-n4c(C)nc5ccccc54)c4ccccc4c(-c4cccc5oc6ccccc6c45)c3c2)c([B])c1[B].
What is the InChIKey of CID 174120240?
The InChIKey is PIQIUUSNJXDXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25B5N2O/c1-24-52-33-16-6-8-18-35(33)53(24)34-17-7-4-13-29(34)39-26-11-2-3-12-27(26)40(31-15-10-20-37-41(31)30-14-5-9-19-36(30)54-37)32-23-25(21-22-28(32)39)38-42(47)44(49)46(51)45(50)43(38)48/h2-23H,1H3.
What are the key properties of CID 174120240?
CID 174120240 has a molecular weight of 675.78 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120240 is sourced from PubChem (CID 174120240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).