2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C45H29N3 — CID 164969936

IUPAC2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c(-c6ccccc6)cccc45)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C45H29N3/c1-3-13-30(14-4-1)31-25-27-33(28-26-31)43-46-44(41-24-12-22-38-35(21-11-23-39(38)41)32-15-5-2-6-16-32)48-45(47-43)42-29-34-17-7-8-18-36(34)37-19-9-10-20-40(37)42/h1-29H
InChIKeySURMBUSVQPAOIF-UHFFFAOYSA-N
MW611.75 g/mol
LogP11.67
Rot. Bonds5

About 2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 164969936) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID164969936
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC Name2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c(-c6ccccc6)cccc45)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C45H29N3/c1-3-13-30(14-4-1)31-25-27-33(28-26-31)43-46-44(41-24-12-22-38-35(21-11-23-39(38)41)32-15-5-2-6-16-32)48-45(47-43)42-29-34-17-7-8-18-36(34)37-19-9-10-20-40(37)42/h1-29H
InChIKeySURMBUSVQPAOIF-UHFFFAOYSA-N
XLogP11.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 511.67
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-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
2-(4-naphthalen-1-ylphenyl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
CID 171439472
2-phenanthren-9-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 164950287
2-naphthalen-1-yl-4-phenyl-6-(3-phenylphenanthren-2-yl)-1,3,5-triazine
CID 164961687
2-(4-bromophenyl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166009866
2-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(5-phenylnaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 169302511
2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-phenanthren-2-yl-4-phenyl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine;2-phenanthren-2-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164974676
2,4-diphenyl-6-picen-4-yl-1,3,5-triazine
CID 167087403
2-naphthalen-1-yl-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 165054491
2-(5-naphthalen-2-ylnaphthalen-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 176588131
2-(2,5-diphenylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 169297414
2-chloro-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 123546565

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 164969936) is 2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4cccc5c(-c6ccccc6)cccc45)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1.
What is the InChIKey of 2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is SURMBUSVQPAOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-3-13-30(14-4-1)31-25-27-33(28-26-31)43-46-44(41-24-12-22-38-35(21-11-23-39(38)41)32-15-5-2-6-16-32)48-45(47-43)42-29-34-17-7-8-18-36(34)37-19-9-10-20-40(37)42/h1-29H.
What are the key properties of 2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 611.75 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164969936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).