CID 174073326

C39H18B5N3O2 — CID 174073326

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5cccc6c5oc5ccccc56)c34)n2)c([B])c1[B]
InChIInChI=1S/C39H18B5N3O2/c40-31-30(32(41)34(43)35(44)33(31)42)39-46-37(19-8-2-1-3-9-19)45-38(47-39)20-16-17-25-28(18-20)48-27-15-7-11-22(29(25)27)24-13-6-12-23-21-10-4-5-14-26(21)49-36(23)24/h1-18H
InChIKeyCFYGPADHRXBCNK-UHFFFAOYSA-N
MW614.65 g/mol
LogP4.31
Rot. Bonds4

About CID 174073326

CID 174073326 (PubChem CID 174073326) has the molecular formula C39H18B5N3O2 and a molecular weight of 614.65 g/mol.

Molecular Properties

Compound NameCID 174073326
PubChem CID174073326
Molecular FormulaC39H18B5N3O2
Molecular Weight614.65 g/mol
Exact Mass615.19
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5cccc6c5oc5ccccc56)c34)n2)c([B])c1[B]
InChIInChI=1S/C39H18B5N3O2/c40-31-30(32(41)34(43)35(44)33(31)42)39-46-37(19-8-2-1-3-9-19)45-38(47-39)20-16-17-25-28(18-20)48-27-15-7-11-22(29(25)27)24-13-6-12-23-21-10-4-5-14-26(21)49-36(23)24/h1-18H
InChIKeyCFYGPADHRXBCNK-UHFFFAOYSA-N
XLogP4.31
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 54.31
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

2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155377329
CID 174104072
CID 174104072
CID 174073416
CID 174073416
2-[9-(2-dibenzofuran-4-ylphenyl)dibenzofuran-3-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 170192844
2-dibenzofuran-4-yl-4-[4-(9-dibenzofuran-1-yldibenzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166845989
2-dibenzofuran-3-yl-4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155078432
2-phenyl-4-[6-(3-phenyldibenzofuran-1-yl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378467
2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952829
2-dibenzofuran-4-yl-4-phenyl-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741541
2-dibenzofuran-3-yl-4-[4-(1-dibenzofuran-1-yldibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 155603269
2-[6-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 176773535
2-[9-(2-dibenzofuran-1-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 176773441

Frequently Asked Questions

What is the IUPAC name of CID 174073326?
The IUPAC name of CID 174073326 (CID 174073326) is not available.
What is the SMILES notation for CID 174073326?
The canonical SMILES for CID 174073326 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5cccc6c5oc5ccccc56)c34)n2)c([B])c1[B].
What is the InChIKey of CID 174073326?
The InChIKey is CFYGPADHRXBCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18B5N3O2/c40-31-30(32(41)34(43)35(44)33(31)42)39-46-37(19-8-2-1-3-9-19)45-38(47-39)20-16-17-25-28(18-20)48-27-15-7-11-22(29(25)27)24-13-6-12-23-21-10-4-5-14-26(21)49-36(23)24/h1-18H.
What are the key properties of CID 174073326?
CID 174073326 has a molecular weight of 614.65 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073326 is sourced from PubChem (CID 174073326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).