CID 170776693

C25H17BN3O2 — CID 170776693

IUPAC—
SMILESO[B]Oc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C25H17BN3O2/c30-26-31-22-13-7-6-12-21(22)25-28-23(18-9-2-1-3-10-18)27-24(29-25)20-15-14-17-8-4-5-11-19(17)16-20/h1-16,30H
InChIKeyPXUXBTJNBSHBLP-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.93
Rot. Bonds5

About CID 170776693

CID 170776693 (PubChem CID 170776693) has the molecular formula C25H17BN3O2 and a molecular weight of 402.24 g/mol.

Molecular Properties

Compound NameCID 170776693
PubChem CID170776693
Molecular FormulaC25H17BN3O2
Molecular Weight402.24 g/mol
Exact Mass402.14
IUPAC Name—
SMILESO[B]Oc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C25H17BN3O2/c30-26-31-22-13-7-6-12-21(22)25-28-23(18-9-2-1-3-10-18)27-24(29-25)20-15-14-17-8-4-5-11-19(17)16-20/h1-16,30H
InChIKeyPXUXBTJNBSHBLP-UHFFFAOYSA-N
XLogP4.93
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[4-(2-hydroxyphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenol
CID 136621403
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 170180018
2-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-ylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174267901
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 165078366
2-[3-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174244505
CID 161032675
CID 161032675
2,4-bis(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 153292216
2-naphthalen-1-yl-4-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 174244397
2-(6-naphthalen-2-ylnaphthalen-2-yl)-4-(3-naphthalen-2-ylphenyl)-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177076693
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323
2-(2-chrysen-3-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 164747995
2-naphthalen-2-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163794965

Frequently Asked Questions

What is the IUPAC name of CID 170776693?
The IUPAC name of CID 170776693 (CID 170776693) is not available.
What is the SMILES notation for CID 170776693?
The canonical SMILES for CID 170776693 is O[B]Oc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccc3ccccc3c2)n1.
What is the InChIKey of CID 170776693?
The InChIKey is PXUXBTJNBSHBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BN3O2/c30-26-31-22-13-7-6-12-21(22)25-28-23(18-9-2-1-3-10-18)27-24(29-25)20-15-14-17-8-4-5-11-19(17)16-20/h1-16,30H.
What are the key properties of CID 170776693?
CID 170776693 has a molecular weight of 402.24 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170776693 is sourced from PubChem (CID 170776693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).