CID 174118857

C41H27B3N2O2 — CID 174118857

IUPAC—
SMILES[B]c1c([B])c(O)c(O)c(-c2ccc(-c3c4ccccc4c(-c4ccccc4-n4c(CC)nc5ccccc54)c4ccccc34)cc2)c1[B]
InChIInChI=1S/C41H27B3N2O2/c1-2-33-45-30-16-8-10-18-32(30)46(33)31-17-9-7-15-29(31)36-27-13-5-3-11-25(27)34(26-12-4-6-14-28(26)36)23-19-21-24(22-20-23)35-37(42)38(43)39(44)41(48)40(35)47/h3-22,47-48H,2H2,1H3
InChIKeyOEKQQPVTSWKIME-UHFFFAOYSA-N
MW612.12 g/mol
LogP6.69
Rot. Bonds5

About CID 174118857

CID 174118857 (PubChem CID 174118857) has the molecular formula C41H27B3N2O2 and a molecular weight of 612.12 g/mol.

Molecular Properties

Compound NameCID 174118857
PubChem CID174118857
Molecular FormulaC41H27B3N2O2
Molecular Weight612.12 g/mol
Exact Mass612.24
IUPAC Name—
SMILES[B]c1c([B])c(O)c(O)c(-c2ccc(-c3c4ccccc4c(-c4ccccc4-n4c(CC)nc5ccccc54)c4ccccc34)cc2)c1[B]
InChIInChI=1S/C41H27B3N2O2/c1-2-33-45-30-16-8-10-18-32(30)46(33)31-17-9-7-15-29(31)36-27-13-5-3-11-25(27)34(26-12-4-6-14-28(26)36)23-19-21-24(22-20-23)35-37(42)38(43)39(44)41(48)40(35)47/h3-22,47-48H,2H2,1H3
InChIKeyOEKQQPVTSWKIME-UHFFFAOYSA-N
XLogP6.69
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.12
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 174119126
CID 174119126
2-ethyl-1-[2-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236122
2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071506
CID 174118971
CID 174118971
2-ethyl-1-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071719
2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235869
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 174118896
CID 174118896
CID 174119147
CID 174119147
2-methyl-1-[2-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 170235498
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 174118857?
The IUPAC name of CID 174118857 (CID 174118857) is not available.
What is the SMILES notation for CID 174118857?
The canonical SMILES for CID 174118857 is [B]c1c([B])c(O)c(O)c(-c2ccc(-c3c4ccccc4c(-c4ccccc4-n4c(CC)nc5ccccc54)c4ccccc34)cc2)c1[B].
What is the InChIKey of CID 174118857?
The InChIKey is OEKQQPVTSWKIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27B3N2O2/c1-2-33-45-30-16-8-10-18-32(30)46(33)31-17-9-7-15-29(31)36-27-13-5-3-11-25(27)34(26-12-4-6-14-28(26)36)23-19-21-24(22-20-23)35-37(42)38(43)39(44)41(48)40(35)47/h3-22,47-48H,2H2,1H3.
What are the key properties of CID 174118857?
CID 174118857 has a molecular weight of 612.12 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118857 is sourced from PubChem (CID 174118857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).