2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine

C45H31N3 — CID 137397562

IUPAC2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
SMILESC1=C(c2ccccc2)CCC=C1c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1
InChIInChI=1S/C45H31N3/c1-3-13-30(14-4-1)32-17-11-19-34(27-32)43-46-44(35-20-12-18-33(28-35)31-15-5-2-6-16-31)48-45(47-43)36-25-26-41-39-23-8-7-21-37(39)38-22-9-10-24-40(38)42(41)29-36/h1-11,13-17,19-29H,12,18H2
InChIKeyLKIBGYPPIDISEH-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.59
Rot. Bonds5

About 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine

2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 137397562) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
PubChem CID137397562
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
SMILESC1=C(c2ccccc2)CCC=C1c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1
InChIInChI=1S/C45H31N3/c1-3-13-30(14-4-1)32-17-11-19-34(27-32)43-46-44(35-20-12-18-33(28-35)31-15-5-2-6-16-31)48-45(47-43)36-25-26-41-39-23-8-7-21-37(39)38-22-9-10-24-40(38)42(41)29-36/h1-11,13-17,19-29H,12,18H2
InChIKeyLKIBGYPPIDISEH-UHFFFAOYSA-N
XLogP11.59
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine with MolForge

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Related Compounds

2-(4-methylphenyl)-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 144646007
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
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-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 167132031
2-dibenzofuran-3-yl-4-ethenyl-6-(5-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazine
CID 169131805
2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144976081
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2,4-bis(3-phenylphenyl)-6-triphenylen-2-ylpyrimidine;4,6-bis(3-phenylphenyl)-2-triphenylen-2-ylpyrimidine;2,4-bis(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543149
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-2-[10-[3-(3-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)phenyl]triphenylen-2-yl]indolo[2,3-a]carbazole
CID 163752070
2-[3,5-di(triphenylen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150891

Frequently Asked Questions

What is the IUPAC name of 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?
The IUPAC name of 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine (CID 137397562) is 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine is C1=C(c2ccccc2)CCC=C1c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1.
What is the InChIKey of 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?
The InChIKey is LKIBGYPPIDISEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-3-13-30(14-4-1)32-17-11-19-34(27-32)43-46-44(35-20-12-18-33(28-35)31-15-5-2-6-16-31)48-45(47-43)36-25-26-41-39-23-8-7-21-37(39)38-22-9-10-24-40(38)42(41)29-36/h1-11,13-17,19-29H,12,18H2.
What are the key properties of 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?
2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 613.76 g/mol, XLogP of 11.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 137397562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).