CID 174101919

C45H21B7N4O — CID 174101919

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c(-c3ccccc3)c([B])c1n2-c1ccc2c(c1)oc1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc12
InChIInChI=1S/C45H21B7N4O/c46-34-31(22-10-4-1-5-11-22)37(49)41-32(35(34)47)33-36(48)38(50)39(51)40(52)42(33)56(41)26-17-18-27-28-20-25(16-19-29(28)57-30(27)21-26)45-54-43(23-12-6-2-7-13-23)53-44(55-45)24-14-8-3-9-15-24/h1-21H
InChIKeyQYTBKQVQNFVSOI-UHFFFAOYSA-N
MW709.37 g/mol
LogP3.09
Rot. Bonds5

About CID 174101919

CID 174101919 (PubChem CID 174101919) has the molecular formula C45H21B7N4O and a molecular weight of 709.37 g/mol.

Molecular Properties

Compound NameCID 174101919
PubChem CID174101919
Molecular FormulaC45H21B7N4O
Molecular Weight709.37 g/mol
Exact Mass710.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c(-c3ccccc3)c([B])c1n2-c1ccc2c(c1)oc1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc12
InChIInChI=1S/C45H21B7N4O/c46-34-31(22-10-4-1-5-11-22)37(49)41-32(35(34)47)33-36(48)38(50)39(51)40(52)42(33)56(41)26-17-18-27-28-20-25(16-19-29(28)57-30(27)21-26)45-54-43(23-12-6-2-7-13-23)53-44(55-45)24-14-8-3-9-15-24/h1-21H
InChIKeyQYTBKQVQNFVSOI-UHFFFAOYSA-N
XLogP3.09
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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9-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole
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Frequently Asked Questions

What is the IUPAC name of CID 174101919?
The IUPAC name of CID 174101919 (CID 174101919) is not available.
What is the SMILES notation for CID 174101919?
The canonical SMILES for CID 174101919 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c([B])c(-c3ccccc3)c([B])c1n2-c1ccc2c(c1)oc1ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc12.
What is the InChIKey of CID 174101919?
The InChIKey is QYTBKQVQNFVSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H21B7N4O/c46-34-31(22-10-4-1-5-11-22)37(49)41-32(35(34)47)33-36(48)38(50)39(51)40(52)42(33)56(41)26-17-18-27-28-20-25(16-19-29(28)57-30(27)21-26)45-54-43(23-12-6-2-7-13-23)53-44(55-45)24-14-8-3-9-15-24/h1-21H.
What are the key properties of CID 174101919?
CID 174101919 has a molecular weight of 709.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101919 is sourced from PubChem (CID 174101919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).