2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C48H31ClN6 — CID 118448679

IUPAC2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESClc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C48H31ClN6/c49-42-30-40(36-23-13-25-38(27-36)47-52-43(32-15-5-1-6-16-32)50-44(53-47)33-17-7-2-8-18-33)29-41(31-42)37-24-14-26-39(28-37)48-54-45(34-19-9-3-10-20-34)51-46(55-48)35-21-11-4-12-22-35/h1-31H
InChIKeyHQNXIBPOJYZUEK-UHFFFAOYSA-N
MW727.27 g/mol
LogP12.05
Rot. Bonds8

About 2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 118448679) has the molecular formula C48H31ClN6 and a molecular weight of 727.27 g/mol. Its IUPAC name is 2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID118448679
Molecular FormulaC48H31ClN6
Molecular Weight727.27 g/mol
Exact Mass726.23
IUPAC Name2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESClc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C48H31ClN6/c49-42-30-40(36-23-13-25-38(27-36)47-52-43(32-15-5-1-6-16-32)50-44(53-47)33-17-7-2-8-18-33)29-41(31-42)37-24-14-26-39(28-37)48-54-45(34-19-9-3-10-20-34)51-46(55-48)35-21-11-4-12-22-35/h1-31H
InChIKeyHQNXIBPOJYZUEK-UHFFFAOYSA-N
XLogP12.05
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.27
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 118448679) is 2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is Clc1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.
What is the InChIKey of 2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is HQNXIBPOJYZUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31ClN6/c49-42-30-40(36-23-13-25-38(27-36)47-52-43(32-15-5-1-6-16-32)50-44(53-47)33-17-7-2-8-18-33)29-41(31-42)37-24-14-26-39(28-37)48-54-45(34-19-9-3-10-20-34)51-46(55-48)35-21-11-4-12-22-35/h1-31H.
What are the key properties of 2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 727.27 g/mol, XLogP of 12.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 118448679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).