2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine

C39H24ClN3 — CID 171439397

IUPAC2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESClc1nc(-c2ccccc2)nc(-c2ccc(-c3cccc4ccccc34)cc2-c2cccc3c2ccc2ccccc23)n1
InChIInChI=1S/C39H24ClN3/c40-39-42-37(27-12-2-1-3-13-27)41-38(43-39)35-23-21-28(31-17-8-14-25-10-4-6-15-29(25)31)24-36(35)33-19-9-18-32-30-16-7-5-11-26(30)20-22-34(32)33/h1-24H
InChIKeyPTTOSDVYZUNZAN-UHFFFAOYSA-N
MW570.10 g/mol
LogP10.65
Rot. Bonds4

About 2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine

2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 171439397) has the molecular formula C39H24ClN3 and a molecular weight of 570.10 g/mol. Its IUPAC name is 2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine
PubChem CID171439397
Molecular FormulaC39H24ClN3
Molecular Weight570.10 g/mol
Exact Mass569.17
IUPAC Name2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESClc1nc(-c2ccccc2)nc(-c2ccc(-c3cccc4ccccc34)cc2-c2cccc3c2ccc2ccccc23)n1
InChIInChI=1S/C39H24ClN3/c40-39-42-37(27-12-2-1-3-13-27)41-38(43-39)35-23-21-28(31-17-8-14-25-10-4-6-15-29(25)31)24-36(35)33-19-9-18-32-30-16-7-5-11-26(30)20-22-34(32)33/h1-24H
InChIKeyPTTOSDVYZUNZAN-UHFFFAOYSA-N
XLogP10.65
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.10
LogP ≤ 510.65
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-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509602
2-chloro-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 177076801
2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 118688280
2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170248310
2-[3-(2-naphthalen-1-yl-4-phenylphenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 169297158
2-[3-naphthalen-1-yl-4-(4-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146187509
2-(2,5-diphenylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 169297414
2,4-diphenyl-6-picen-4-yl-1,3,5-triazine
CID 167087403
2-(2-chrysen-3-ylphenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 164747995
2-(4-chloro-2-phenylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 155450368
2-chloro-4-(5-phenylnaphthalen-1-yl)-6-[8-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 177278821
2-chloro-4-(2-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 171731283

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine (CID 171439397) is 2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine is Clc1nc(-c2ccccc2)nc(-c2ccc(-c3cccc4ccccc34)cc2-c2cccc3c2ccc2ccccc23)n1.
What is the InChIKey of 2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is PTTOSDVYZUNZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24ClN3/c40-39-42-37(27-12-2-1-3-13-27)41-38(43-39)35-23-21-28(31-17-8-14-25-10-4-6-15-29(25)31)24-36(35)33-19-9-18-32-30-16-7-5-11-26(30)20-22-34(32)33/h1-24H.
What are the key properties of 2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine?
2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 570.10 g/mol, XLogP of 10.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-naphthalen-1-yl-2-phenanthren-1-ylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 171439397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).