CID 174119126

C48H31B5N2O4 — CID 174119126

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cc(-c3c(O)c(C)c(O)c(O)c3O)cc(-c3c4ccccc4c(-c4ccccc4-n4c(CC)nc5ccccc54)c4ccccc34)c2)c([B])c1[B]
InChIInChI=1S/C48H31B5N2O4/c1-3-35-54-32-17-9-11-19-34(32)55(35)33-18-10-8-16-31(33)39-29-14-6-4-12-27(29)36(28-13-5-7-15-30(28)39)24-20-25(37-40(49)42(51)44(53)43(52)41(37)50)22-26(21-24)38-45(56)23(2)46(57)48(59)47(38)58/h4-22,56-59H,3H2,1-2H3
InChIKeyAJFQJJCUMMGZDT-UHFFFAOYSA-N
MW753.85 g/mol
LogP5.66
Rot. Bonds6

About CID 174119126

CID 174119126 (PubChem CID 174119126) has the molecular formula C48H31B5N2O4 and a molecular weight of 753.85 g/mol.

Molecular Properties

Compound NameCID 174119126
PubChem CID174119126
Molecular FormulaC48H31B5N2O4
Molecular Weight753.85 g/mol
Exact Mass754.27
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cc(-c3c(O)c(C)c(O)c(O)c3O)cc(-c3c4ccccc4c(-c4ccccc4-n4c(CC)nc5ccccc54)c4ccccc34)c2)c([B])c1[B]
InChIInChI=1S/C48H31B5N2O4/c1-3-35-54-32-17-9-11-19-34(32)55(35)33-18-10-8-16-31(33)39-29-14-6-4-12-27(29)36(28-13-5-7-15-30(28)39)24-20-25(37-40(49)42(51)44(53)43(52)41(37)50)22-26(21-24)38-45(56)23(2)46(57)48(59)47(38)58/h4-22,56-59H,3H2,1-2H3
InChIKeyAJFQJJCUMMGZDT-UHFFFAOYSA-N
XLogP5.66
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.85
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 174118857
CID 174118857
CID 174119147
CID 174119147
CID 174118896
CID 174118896
2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071506
2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235869
2-ethyl-1-[2-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236122
1-[2-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 169070522
CID 174119174
CID 174119174
CID 174120001
CID 174120001
2-ethyl-1-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071719
CID 174118971
CID 174118971
2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070062

Frequently Asked Questions

What is the IUPAC name of CID 174119126?
The IUPAC name of CID 174119126 (CID 174119126) is not available.
What is the SMILES notation for CID 174119126?
The canonical SMILES for CID 174119126 is [B]c1c([B])c([B])c(-c2cc(-c3c(O)c(C)c(O)c(O)c3O)cc(-c3c4ccccc4c(-c4ccccc4-n4c(CC)nc5ccccc54)c4ccccc34)c2)c([B])c1[B].
What is the InChIKey of CID 174119126?
The InChIKey is AJFQJJCUMMGZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31B5N2O4/c1-3-35-54-32-17-9-11-19-34(32)55(35)33-18-10-8-16-31(33)39-29-14-6-4-12-27(29)36(28-13-5-7-15-30(28)39)24-20-25(37-40(49)42(51)44(53)43(52)41(37)50)22-26(21-24)38-45(56)23(2)46(57)48(59)47(38)58/h4-22,56-59H,3H2,1-2H3.
What are the key properties of CID 174119126?
CID 174119126 has a molecular weight of 753.85 g/mol, XLogP of 5.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119126 is sourced from PubChem (CID 174119126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).