2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine

C51H35N3 — CID 167252911

IUPAC2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(-c2ccccc2C2N=C(c3c4ccccc4cc4c3ccc3ccccc34)NC(c3c4ccccc4cc4c3ccc3ccccc34)N2)cc1
InChIInChI=1S/C51H35N3/c1-2-14-32(15-3-1)37-20-12-13-25-44(37)49-52-50(47-40-23-10-6-18-35(40)30-45-38-21-8-4-16-33(38)26-28-42(45)47)54-51(53-49)48-41-24-11-7-19-36(41)31-46-39-22-9-5-17-34(39)27-29-43(46)48/h1-31,49-50,52H,(H,53,54)
InChIKeyLGVRGRXNDSOKKI-UHFFFAOYSA-N
MW689.86 g/mol
LogP12.61
Rot. Bonds4

About 2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine

2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 167252911) has the molecular formula C51H35N3 and a molecular weight of 689.86 g/mol. Its IUPAC name is 2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID167252911
Molecular FormulaC51H35N3
Molecular Weight689.86 g/mol
Exact Mass689.28
IUPAC Name2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESc1ccc(-c2ccccc2C2N=C(c3c4ccccc4cc4c3ccc3ccccc34)NC(c3c4ccccc4cc4c3ccc3ccccc34)N2)cc1
InChIInChI=1S/C51H35N3/c1-2-14-32(15-3-1)37-20-12-13-25-44(37)49-52-50(47-40-23-10-6-18-35(40)30-45-38-21-8-4-16-33(38)26-28-42(45)47)54-51(53-49)48-41-24-11-7-19-36(41)31-46-39-22-9-5-17-34(39)27-29-43(46)48/h1-31,49-50,52H,(H,53,54)
InChIKeyLGVRGRXNDSOKKI-UHFFFAOYSA-N
XLogP12.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dinaphthalen-1-ylphenyl)-6-phenyl-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 145377633
2-(2-benzo[a]anthracen-7-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167252922
2-[2-(4-naphtho[2,3-b][1]benzofuran-6-ylphenyl)naphthalen-1-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099184
2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167252224
2-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]-2,3-dihydro-1H-benzimidazole
CID 129099185
4,6-diphenyl-2-[2-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099120
2-(2-bromonaphthalen-1-yl)-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099671
2-(11,11-dimethylbenzo[b]fluoren-5-yl)-6-(7,7-dimethylbenzo[c]fluoren-5-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167196535
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
10-[2-(2-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)naphthalen-1-yl]-[1]benzofuro[2,3-g]isoquinoline
CID 166800145
2-[1-(4-naphthalen-1-yl-6-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099479

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine (CID 167252911) is 2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine is c1ccc(-c2ccccc2C2N=C(c3c4ccccc4cc4c3ccc3ccccc34)NC(c3c4ccccc4cc4c3ccc3ccccc34)N2)cc1.
What is the InChIKey of 2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is LGVRGRXNDSOKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3/c1-2-14-32(15-3-1)37-20-12-13-25-44(37)49-52-50(47-40-23-10-6-18-35(40)30-45-38-21-8-4-16-33(38)26-28-42(45)47)54-51(53-49)48-41-24-11-7-19-36(41)31-46-39-22-9-5-17-34(39)27-29-43(46)48/h1-31,49-50,52H,(H,53,54).
What are the key properties of 2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 689.86 g/mol, XLogP of 12.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(benzo[a]anthracen-7-yl)-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 167252911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).