CID 174101241

C45H22B5N3O2 — CID 174101241

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4c(-c6cccc7c6oc6ccccc67)cccc45)n3)cc2)c([B])c1[B]
InChIInChI=1S/C45H22B5N3O2/c46-35-34(36(47)38(49)39(50)37(35)48)23-19-21-25(22-20-23)44-51-43(24-9-2-1-3-10-24)52-45(53-44)32-17-8-16-31-30-15-7-14-29(41(30)55-42(31)32)28-13-6-12-27-26-11-4-5-18-33(26)54-40(27)28/h1-22H
InChIKeyCPCSUXIQZOMYNV-UHFFFAOYSA-N
MW690.75 g/mol
LogP5.97
Rot. Bonds5

About CID 174101241

CID 174101241 (PubChem CID 174101241) has the molecular formula C45H22B5N3O2 and a molecular weight of 690.75 g/mol.

Molecular Properties

Compound NameCID 174101241
PubChem CID174101241
Molecular FormulaC45H22B5N3O2
Molecular Weight690.75 g/mol
Exact Mass691.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4c(-c6cccc7c6oc6ccccc67)cccc45)n3)cc2)c([B])c1[B]
InChIInChI=1S/C45H22B5N3O2/c46-35-34(36(47)38(49)39(50)37(35)48)23-19-21-25(22-20-23)44-51-43(24-9-2-1-3-10-24)52-45(53-44)32-17-8-16-31-30-15-7-14-29(41(30)55-42(31)32)28-13-6-12-27-26-11-4-5-18-33(26)54-40(27)28/h1-22H
InChIKeyCPCSUXIQZOMYNV-UHFFFAOYSA-N
XLogP5.97
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174073416
CID 174073416
CID 174104072
CID 174104072
2-dibenzofuran-4-yl-4-phenyl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazine
CID 155481121
2,4-di(dibenzofuran-4-yl)-6-(2,3,4-triphenylphenyl)-1,3,5-triazine
CID 167349521
CID 174071450
CID 174071450
CID 174073326
CID 174073326
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942421
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942555
2-dibenzofuran-4-yl-4-(3-dibenzofuran-4-yl-2,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 177079173
2-dibenzofuran-4-yl-4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155078421
CID 174101121
CID 174101121
2-(6-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742287

Frequently Asked Questions

What is the IUPAC name of CID 174101241?
The IUPAC name of CID 174101241 (CID 174101241) is not available.
What is the SMILES notation for CID 174101241?
The canonical SMILES for CID 174101241 is [B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4c(-c6cccc7c6oc6ccccc67)cccc45)n3)cc2)c([B])c1[B].
What is the InChIKey of CID 174101241?
The InChIKey is CPCSUXIQZOMYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H22B5N3O2/c46-35-34(36(47)38(49)39(50)37(35)48)23-19-21-25(22-20-23)44-51-43(24-9-2-1-3-10-24)52-45(53-44)32-17-8-16-31-30-15-7-14-29(41(30)55-42(31)32)28-13-6-12-27-26-11-4-5-18-33(26)54-40(27)28/h1-22H.
What are the key properties of CID 174101241?
CID 174101241 has a molecular weight of 690.75 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101241 is sourced from PubChem (CID 174101241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).