2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C47H31N3 — CID 129150845

IUPAC2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)cc1
InChIInChI=1S/C47H31N3/c1-3-11-32(12-4-1)34-19-25-37(26-20-34)45-48-46(38-27-21-35(22-28-38)33-13-5-2-6-14-33)50-47(49-45)39-29-23-36(24-30-39)44-31-40-15-7-8-16-41(40)42-17-9-10-18-43(42)44/h1-31H
InChIKeyYKVIOBCAPIZXNQ-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.18
Rot. Bonds6

About 2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 129150845) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID129150845
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)cc1
InChIInChI=1S/C47H31N3/c1-3-11-32(12-4-1)34-19-25-37(26-20-34)45-48-46(38-27-21-35(22-28-38)33-13-5-2-6-14-33)50-47(49-45)39-29-23-36(24-30-39)44-31-40-15-7-8-16-41(40)42-17-9-10-18-43(42)44/h1-31H
InChIKeyYKVIOBCAPIZXNQ-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-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164969936
2,4-bis(4-fluorophenyl)-6-[4-(4-phenanthren-9-ylphenyl)phenyl]-1,3,5-triazine
CID 159255421
2-(3-phenanthren-9-yl-4-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 175324946
2-phenanthren-9-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 164950287
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
2-[4-[4-(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)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 137393008
2-[4-(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)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 137393003
2-(4-bromophenyl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166009866
2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 129099661
2,4-diphenyl-6-[10-(9-phenylphenanthren-3-yl)anthracen-9-yl]-1,3,5-triazine
CID 126667576
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine
CID 89177922
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 129150845) is 2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)cc1.
What is the InChIKey of 2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is YKVIOBCAPIZXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-3-11-32(12-4-1)34-19-25-37(26-20-34)45-48-46(38-27-21-35(22-28-38)33-13-5-2-6-14-33)50-47(49-45)39-29-23-36(24-30-39)44-31-40-15-7-8-16-41(40)42-17-9-10-18-43(42)44/h1-31H.
What are the key properties of 2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-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-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 129150845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).