7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine

C45H31N3O — CID 154934411

IUPAC7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine
SMILESCC1=C(c2ccc(-c3ccc4ccccc4c3)cc2)N=C(c2ccc(-c3ccccc3)c3oc4ccccc4c23)N=C(c2ccccc2)N1
InChIInChI=1S/C45H31N3O/c1-29-42(33-23-20-31(21-24-33)36-25-22-30-12-8-9-17-35(30)28-36)47-45(48-44(46-29)34-15-6-3-7-16-34)39-27-26-37(32-13-4-2-5-14-32)43-41(39)38-18-10-11-19-40(38)49-43/h2-28H,1H3,(H,46,47,48)
InChIKeyDGXYTXFNHANNTE-UHFFFAOYSA-N
MW629.76 g/mol
LogP11.26
Rot. Bonds5

About 7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine

7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine (PubChem CID 154934411) has the molecular formula C45H31N3O and a molecular weight of 629.76 g/mol. Its IUPAC name is 7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine.

Molecular Properties

Compound Name7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine
PubChem CID154934411
Molecular FormulaC45H31N3O
Molecular Weight629.76 g/mol
Exact Mass629.25
IUPAC Name7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine
SMILESCC1=C(c2ccc(-c3ccc4ccccc4c3)cc2)N=C(c2ccc(-c3ccccc3)c3oc4ccccc4c23)N=C(c2ccccc2)N1
InChIInChI=1S/C45H31N3O/c1-29-42(33-23-20-31(21-24-33)36-25-22-30-12-8-9-17-35(30)28-36)47-45(48-44(46-29)34-15-6-3-7-16-34)39-27-26-37(32-13-4-2-5-14-32)43-41(39)38-18-10-11-19-40(38)49-43/h2-28H,1H3,(H,46,47,48)
InChIKeyDGXYTXFNHANNTE-UHFFFAOYSA-N
XLogP11.26
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170246997
2-[4-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741767
2-naphthalen-2-yl-6-(4-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170266454
2,4-dinaphthalen-2-yl-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-[4-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine;2-naphthalen-2-yl-4-phenyl-6-[4-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 163773356
2-naphthalen-2-yl-4,6-bis(4-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 177112498
4-(4-phenanthren-2-ylphenyl)-2-phenyl-6-(4-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 176616944
2-naphthalen-2-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 166742221
N-(4-naphthalen-2-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069839
2-dibenzofuran-1-yl-6-naphthalen-2-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 170249633
4-naphthalen-2-yl-2-[4-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 170092498
2-(4-naphthalen-2-yldibenzofuran-1-yl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 166743608
4-naphthalen-2-yl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 174168113

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine?
The IUPAC name of 7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine (CID 154934411) is 7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine.
What is the SMILES notation for 7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine?
The canonical SMILES for 7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine is CC1=C(c2ccc(-c3ccc4ccccc4c3)cc2)N=C(c2ccc(-c3ccccc3)c3oc4ccccc4c23)N=C(c2ccccc2)N1.
What is the InChIKey of 7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine?
The InChIKey is DGXYTXFNHANNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O/c1-29-42(33-23-20-31(21-24-33)36-25-22-30-12-8-9-17-35(30)28-36)47-45(48-44(46-29)34-15-6-3-7-16-34)39-27-26-37(32-13-4-2-5-14-32)43-41(39)38-18-10-11-19-40(38)49-43/h2-28H,1H3,(H,46,47,48).
What are the key properties of 7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine?
7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine has a molecular weight of 629.76 g/mol, XLogP of 11.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(4-naphthalen-2-ylphenyl)-2-phenyl-4-(4-phenyldibenzofuran-1-yl)-1H-1,3,5-triazepine is sourced from PubChem (CID 154934411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).