2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine

C46H34N4 — CID 174330295

IUPAC2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine
SMILESC1=CCC(C2=CCCC=C2)C(c2nc(-c3ccccc3)nc(-c3cccc(-c4c5ccccc5c(-c5cccnc5)c5ccccc45)c3)n2)=C1
InChIInChI=1S/C46H34N4/c1-3-15-31(16-4-1)36-22-7-12-27-41(36)46-49-44(32-17-5-2-6-18-32)48-45(50-46)34-20-13-19-33(29-34)42-37-23-8-10-25-39(37)43(35-21-14-28-47-30-35)40-26-11-9-24-38(40)42/h2-3,5-21,23-30,36H,1,4,22H2
InChIKeyPCIVLYULCKJJJL-UHFFFAOYSA-N
MW642.81 g/mol
LogP11.48
Rot. Bonds6

About 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine

2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine (PubChem CID 174330295) has the molecular formula C46H34N4 and a molecular weight of 642.81 g/mol. Its IUPAC name is 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine
PubChem CID174330295
Molecular FormulaC46H34N4
Molecular Weight642.81 g/mol
Exact Mass642.28
IUPAC Name2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine
SMILESC1=CCC(C2=CCCC=C2)C(c2nc(-c3ccccc3)nc(-c3cccc(-c4c5ccccc5c(-c5cccnc5)c5ccccc45)c3)n2)=C1
InChIInChI=1S/C46H34N4/c1-3-15-31(16-4-1)36-22-7-12-27-41(36)46-49-44(32-17-5-2-6-18-32)48-45(50-46)34-20-13-19-33(29-34)42-37-23-8-10-25-39(37)43(35-21-14-28-47-30-35)40-26-11-9-24-38(40)42/h2-3,5-21,23-30,36H,1,4,22H2
InChIKeyPCIVLYULCKJJJL-UHFFFAOYSA-N
XLogP11.48
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.81
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 134194394
2,4-bis(4-phenylphenyl)-6-(10-phenyl-9-pyridin-3-ylphenanthren-2-yl)-1,3,5-triazine
CID 162392900
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
2-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]-4,6-dipyridin-3-yl-1,3,5-triazine
CID 153435459
4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine
CID 145280952
2,4-diphenyl-6-[3-(10-pyridin-2-yl-2,3-dihydroanthracen-9-yl)phenyl]-1,3,5-triazine
CID 166888312
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 166831750
2-naphthalen-2-yl-4-(4-phenylphenyl)-6-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine
CID 146587202
2-phenyl-4,6-bis(3-phenyl-5-pyridin-3-ylphenyl)-1,3,5-triazine
CID 118344700
9-cyclohexa-1,5-dien-1-yl-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1,3,5,7,9,11,13-heptaene
CID 139396950
2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 135189619
2,4-diphenyl-6-[3-[3-(3-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 165168264

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine (CID 174330295) is 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine is C1=CCC(C2=CCCC=C2)C(c2nc(-c3ccccc3)nc(-c3cccc(-c4c5ccccc5c(-c5cccnc5)c5ccccc45)c3)n2)=C1.
What is the InChIKey of 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine?
The InChIKey is PCIVLYULCKJJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4/c1-3-15-31(16-4-1)36-22-7-12-27-41(36)46-49-44(32-17-5-2-6-18-32)48-45(50-46)34-20-13-19-33(29-34)42-37-23-8-10-25-39(37)43(35-21-14-28-47-30-35)40-26-11-9-24-38(40)42/h2-3,5-21,23-30,36H,1,4,22H2.
What are the key properties of 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine?
2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine has a molecular weight of 642.81 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenyl-6-[3-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 174330295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).