1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline

C42H26N4 — CID 174289560

IUPAC1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cncc4c3ccc3c5ccccc5ccc43)n2)cc1
InChIInChI=1S/C42H26N4/c1-2-11-30(12-3-1)40-44-41(31-19-17-29(18-20-31)33-16-8-13-27-9-4-6-14-32(27)33)46-42(45-40)39-26-43-25-38-36-22-21-28-10-5-7-15-34(28)35(36)23-24-37(38)39/h1-26H
InChIKeyTXWXLUACRLXEKF-UHFFFAOYSA-N
MW586.70 g/mol
LogP10.55
Rot. Bonds4

About 1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline

1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline (PubChem CID 174289560) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline.

Molecular Properties

Compound Name1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
PubChem CID174289560
Molecular FormulaC42H26N4
Molecular Weight586.70 g/mol
Exact Mass586.22
IUPAC Name1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cncc4c3ccc3c5ccccc5ccc43)n2)cc1
InChIInChI=1S/C42H26N4/c1-2-11-30(12-3-1)40-44-41(31-19-17-29(18-20-31)33-16-8-13-27-9-4-6-14-32(27)33)46-42(45-40)39-26-43-25-38-36-22-21-28-10-5-7-15-34(28)35(36)23-24-37(38)39/h1-26H
InChIKeyTXWXLUACRLXEKF-UHFFFAOYSA-N
XLogP10.55
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-phenylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
CID 174287218
2,4-diphenyl-6-picen-4-yl-1,3,5-triazine
CID 167087403
5-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline
CID 174288208
2-naphthalen-1-yl-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 165054491
2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 167087547
2-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(5-phenylnaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 169302511
1-phenylphenanthrene;pyrazine
CID 175377735
2-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 168731887
2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164969936
2-naphthalen-1-yl-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177076826
2-(2,5-diphenylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 169297414
7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-h]isoquinoline
CID 174288450

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline?
The IUPAC name of 1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline (CID 174289560) is 1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline.
What is the SMILES notation for 1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline?
The canonical SMILES for 1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cncc4c3ccc3c5ccccc5ccc43)n2)cc1.
What is the InChIKey of 1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline?
The InChIKey is TXWXLUACRLXEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-2-11-30(12-3-1)40-44-41(31-19-17-29(18-20-31)33-16-8-13-27-9-4-6-14-32(27)33)46-42(45-40)39-26-43-25-38-36-22-21-28-10-5-7-15-34(28)35(36)23-24-37(38)39/h1-26H.
What are the key properties of 1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline?
1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline has a molecular weight of 586.70 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-h]isoquinoline is sourced from PubChem (CID 174289560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).