2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine

C25H14ClN3 — CID 118371085

IUPAC2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine
SMILESClc1nc(-c2ccccc2)nc(-c2cc3cccc4ccc5cccc2c5c43)n1
InChIInChI=1S/C25H14ClN3/c26-25-28-23(17-6-2-1-3-7-17)27-24(29-25)20-14-18-10-4-8-15-12-13-16-9-5-11-19(20)22(16)21(15)18/h1-14H
InChIKeyAVRDWZPOLWOFQK-UHFFFAOYSA-N
MW391.86 g/mol
LogP6.76
Rot. Bonds2

About 2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine

2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine (PubChem CID 118371085) has the molecular formula C25H14ClN3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine
PubChem CID118371085
Molecular FormulaC25H14ClN3
Molecular Weight391.86 g/mol
Exact Mass391.09
IUPAC Name2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine
SMILESClc1nc(-c2ccccc2)nc(-c2cc3cccc4ccc5cccc2c5c43)n1
InChIInChI=1S/C25H14ClN3/c26-25-28-23(17-6-2-1-3-7-17)27-24(29-25)20-14-18-10-4-8-15-12-13-16-9-5-11-19(20)22(16)21(15)18/h1-14H
InChIKeyAVRDWZPOLWOFQK-UHFFFAOYSA-N
XLogP6.76
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 123546565
2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 118688280
2-chloro-4-phenyl-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine
CID 169040020
2-chloro-4-phenyl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 177283386
2-[2-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 167413166
2-(4-phenylnaphthalen-1-yl)-4-(2-phenylphenyl)-6-(4-pyren-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 176632742
2-chloro-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177076801
2-chloro-4-(5-phenylnaphthalen-1-yl)-6-[8-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 177278821
2-[3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 167410575
2-chloro-4-phenyl-6-[4-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 171439560
4-[10-(2-phenylphenyl)anthracen-9-yl]pyrene
CID 140784013
2-phenanthren-4-yl-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 122416284

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine (CID 118371085) is 2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine is Clc1nc(-c2ccccc2)nc(-c2cc3cccc4ccc5cccc2c5c43)n1.
What is the InChIKey of 2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine?
The InChIKey is AVRDWZPOLWOFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClN3/c26-25-28-23(17-6-2-1-3-7-17)27-24(29-25)20-14-18-10-4-8-15-12-13-16-9-5-11-19(20)22(16)21(15)18/h1-14H.
What are the key properties of 2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine?
2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine has a molecular weight of 391.86 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenyl-6-pyren-4-yl-1,3,5-triazine is sourced from PubChem (CID 118371085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).