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

C42H27ClN6 — CID 177250535

IUPAC2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESClc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C42H27ClN6/c43-35-26-14-25-34(36(35)42-48-39(30-19-9-3-10-20-30)45-40(49-42)31-21-11-4-12-22-31)32-23-13-24-33(27-32)41-46-37(28-15-5-1-6-16-28)44-38(47-41)29-17-7-2-8-18-29/h1-27H
InChIKeyUTHCUDFKADPAHY-UHFFFAOYSA-N
MW651.17 g/mol
LogP10.38
Rot. Bonds7

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

2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 177250535) has the molecular formula C42H27ClN6 and a molecular weight of 651.17 g/mol. Its IUPAC name is 2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID177250535
Molecular FormulaC42H27ClN6
Molecular Weight651.17 g/mol
Exact Mass650.20
IUPAC Name2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESClc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C42H27ClN6/c43-35-26-14-25-34(36(35)42-48-39(30-19-9-3-10-20-30)45-40(49-42)31-21-11-4-12-22-31)32-23-13-24-33(27-32)41-46-37(28-15-5-1-6-16-28)44-38(47-41)29-17-7-2-8-18-29/h1-27H
InChIKeyUTHCUDFKADPAHY-UHFFFAOYSA-N
XLogP10.38
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.17
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 177250535) is 2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is Clc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is UTHCUDFKADPAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27ClN6/c43-35-26-14-25-34(36(35)42-48-39(30-19-9-3-10-20-30)45-40(49-42)31-21-11-4-12-22-31)32-23-13-24-33(27-32)41-46-37(28-15-5-1-6-16-28)44-38(47-41)29-17-7-2-8-18-29/h1-27H.
What are the key properties of 2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 651.17 g/mol, XLogP of 10.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 177250535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).