2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C45H29N3 — CID 167252711

IUPAC2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3/c1-3-11-30(12-4-1)31-19-23-35(24-20-31)44-46-43(34-14-5-2-6-15-34)47-45(48-44)36-25-21-33(22-26-36)42-39-18-10-8-16-37(39)29-41-38-17-9-7-13-32(38)27-28-40(41)42/h1-29H
InChIKeyGXQXNRJNWNJWAB-UHFFFAOYSA-N
MW611.75 g/mol
LogP11.67
Rot. Bonds5

About 2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 167252711) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID167252711
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC Name2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)n3)cc2)cc1
InChIInChI=1S/C45H29N3/c1-3-11-30(12-4-1)31-19-23-35(24-20-31)44-46-43(34-14-5-2-6-15-34)47-45(48-44)36-25-21-33(22-26-36)42-39-18-10-8-16-37(39)29-41-38-17-9-7-13-32(38)27-28-40(41)42/h1-29H
InChIKeyGXQXNRJNWNJWAB-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130265141
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167250433
2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 176632195
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323
2,4-di(chrysen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 157117117
4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264209
2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598227
2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170131359
2-phenanthren-2-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 171598299

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 167252711) is 2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)n3)cc2)cc1.
What is the InChIKey of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is GXQXNRJNWNJWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-3-11-30(12-4-1)31-19-23-35(24-20-31)44-46-43(34-14-5-2-6-15-34)47-45(48-44)36-25-21-33(22-26-36)42-39-18-10-8-16-37(39)29-41-38-17-9-7-13-32(38)27-28-40(41)42/h1-29H.
What are the key properties of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-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-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167252711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).