2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C49H31N3 — CID 155655370

IUPAC2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H31N3/c1-3-15-34(16-4-1)47-50-48(35-17-5-2-6-18-35)52-49(51-47)36-28-26-33(27-29-36)43-30-45-42-24-12-11-23-41(42)44(31-46(45)40-22-10-9-21-39(40)43)38-25-13-19-32-14-7-8-20-37(32)38/h1-31H
InChIKeyOLWRAWGNEUBIBF-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.82
Rot. Bonds5

About 2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155655370) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155655370
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C49H31N3/c1-3-15-34(16-4-1)47-50-48(35-17-5-2-6-18-35)52-49(51-47)36-28-26-33(27-29-36)43-30-45-42-24-12-11-23-41(42)44(31-46(45)40-22-10-9-21-39(40)43)38-25-13-19-32-14-7-8-20-37(32)38/h1-31H
InChIKeyOLWRAWGNEUBIBF-UHFFFAOYSA-N
XLogP12.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.82
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-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 155655368
2-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 168731887
2-[3-naphthalen-1-yl-4-(4-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146187509
2-(4-naphthalen-1-ylphenyl)-4-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine
CID 137392755
2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311645
2-[2-(3-chrysen-6-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170248310
2,4,6-tris[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine;2,4,6-tris[4-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine
CID 158833777
2-[4-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155655362
2-naphthalen-1-yl-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 165054491
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
2-(2,5-diphenylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 169297414
2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-(3-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161312431

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 155655370) is 2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is OLWRAWGNEUBIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-3-15-34(16-4-1)47-50-48(35-17-5-2-6-18-35)52-49(51-47)36-28-26-33(27-29-36)43-30-45-42-24-12-11-23-41(42)44(31-46(45)40-22-10-9-21-39(40)43)38-25-13-19-32-14-7-8-20-37(32)38/h1-31H.
What are the key properties of 2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 661.81 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155655370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).