2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C47H31N3 — CID 122416295

IUPAC2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C47H31N3/c1-3-11-32(12-4-1)38-16-9-18-41(29-38)46-48-45(49-47(50-46)42-19-10-17-39(30-42)33-13-5-2-6-14-33)37-26-21-34(22-27-37)40-28-25-36-24-23-35-15-7-8-20-43(35)44(36)31-40/h1-31H
InChIKeyABNIBKDUMFKVIK-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.18
Rot. Bonds6

About 2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 122416295) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
PubChem CID122416295
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C47H31N3/c1-3-11-32(12-4-1)38-16-9-18-41(29-38)46-48-45(49-47(50-46)42-19-10-17-39(30-42)33-13-5-2-6-14-33)37-26-21-34(22-27-37)40-28-25-36-24-23-35-15-7-8-20-43(35)44(36)31-40/h1-31H
InChIKeyABNIBKDUMFKVIK-UHFFFAOYSA-N
XLogP12.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 512.18
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-phenanthren-2-yl-4-phenanthren-3-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598294
2-(6-phenanthren-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 170179950
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598227
2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 171598299
2-[4-(5-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)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087471
2-(5-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-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087753
2-(3-naphthalen-2-ylphenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 122416272
2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598343
2,4-diphenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 122675664
2,4-diphenyl-6-[3-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167415087

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 122416295) is 2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.
What is the InChIKey of 2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is ABNIBKDUMFKVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-3-11-32(12-4-1)38-16-9-18-41(29-38)46-48-45(49-47(50-46)42-19-10-17-39(30-42)33-13-5-2-6-14-33)37-26-21-34(22-27-37)40-28-25-36-24-23-35-15-7-8-20-43(35)44(36)31-40/h1-31H.
What are the key properties of 2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 637.79 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 122416295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).