4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine

C45H38N4 — CID 164758285

IUPAC4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESCc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)c2)c(C(C)(C)C)n1
InChIInChI=1S/C45H38N4/c1-29-23-24-37(41(46-29)45(2,3)4)33-25-34(40-28-32-19-11-12-20-36(32)38-21-13-14-22-39(38)40)27-35(26-33)44-48-42(30-15-7-5-8-16-30)47-43(49-44)31-17-9-6-10-18-31/h5-28,44H,1-4H3,(H,47,48,49)
InChIKeyWCGNDIMLCZMRIC-UHFFFAOYSA-N
MW634.83 g/mol
LogP10.82
Rot. Bonds5

About 4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine

4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 164758285) has the molecular formula C45H38N4 and a molecular weight of 634.83 g/mol. Its IUPAC name is 4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
PubChem CID164758285
Molecular FormulaC45H38N4
Molecular Weight634.83 g/mol
Exact Mass634.31
IUPAC Name4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESCc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)c2)c(C(C)(C)C)n1
InChIInChI=1S/C45H38N4/c1-29-23-24-37(41(46-29)45(2,3)4)33-25-34(40-28-32-19-11-12-20-36(32)38-21-13-14-22-39(38)40)27-35(26-33)44-48-42(30-15-7-5-8-16-30)47-43(49-44)31-17-9-6-10-18-31/h5-28,44H,1-4H3,(H,47,48,49)
InChIKeyWCGNDIMLCZMRIC-UHFFFAOYSA-N
XLogP10.82
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.83
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-tert-butyl-6-methyl-3-pyridinyl)phenyl]-6-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 155576957
2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine
CID 176622520
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170410125
4-(3-methyl-5-phenylphenyl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 144615998
2,6-diphenyl-4-(3-phenyl-5-pyridin-4-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 164758282
2-phenanthren-3-yl-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170227940
4-(11,11-dimethyl-5-phenylbenzo[b]fluoren-2-yl)-2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170410013
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
4-phenanthren-3-yl-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170246119
4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 176616944
4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 154931849

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine (CID 164758285) is 4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine is Cc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)c2)c(C(C)(C)C)n1.
What is the InChIKey of 4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is WCGNDIMLCZMRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N4/c1-29-23-24-37(41(46-29)45(2,3)4)33-25-34(40-28-32-19-11-12-20-36(32)38-21-13-14-22-39(38)40)27-35(26-33)44-48-42(30-15-7-5-8-16-30)47-43(49-44)31-17-9-6-10-18-31/h5-28,44H,1-4H3,(H,47,48,49).
What are the key properties of 4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 634.83 g/mol, XLogP of 10.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-tert-butyl-6-methyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 164758285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).