3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline

C49H32N4O2 — CID 163967046

IUPAC3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
SMILESCC12C=CC=CC1c1cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cnc6ccccc6c5)n4)cc(-c4cccc5c4oc4ccccc45)c3)c1O2
InChIInChI=1S/C49H32N4O2/c1-49-24-10-9-21-41(49)40-20-12-18-37(45(40)55-49)33-26-32(36-17-11-19-39-38-16-6-8-23-43(38)54-44(36)39)27-34(28-33)47-51-46(30-13-3-2-4-14-30)52-48(53-47)35-25-31-15-5-7-22-42(31)50-29-35/h2-29,41H,1H3
InChIKeySMSAFMJXLCISRH-UHFFFAOYSA-N
MW708.82 g/mol
LogP12.01
Rot. Bonds5

About 3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline

3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline (PubChem CID 163967046) has the molecular formula C49H32N4O2 and a molecular weight of 708.82 g/mol. Its IUPAC name is 3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

Compound Name3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
PubChem CID163967046
Molecular FormulaC49H32N4O2
Molecular Weight708.82 g/mol
Exact Mass708.25
IUPAC Name3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
SMILESCC12C=CC=CC1c1cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cnc6ccccc6c5)n4)cc(-c4cccc5c4oc4ccccc45)c3)c1O2
InChIInChI=1S/C49H32N4O2/c1-49-24-10-9-21-41(49)40-20-12-18-37(45(40)55-49)33-26-32(36-17-11-19-39-38-16-6-8-23-43(38)54-44(36)39)27-34(28-33)47-51-46(30-13-3-2-4-14-30)52-48(53-47)35-25-31-15-5-7-22-42(31)50-29-35/h2-29,41H,1H3
InChIKeySMSAFMJXLCISRH-UHFFFAOYSA-N
XLogP12.01
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline;3-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline;8-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
CID 161283130
2-(3-bromo-5-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 142752625
2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole
CID 163576719
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 139441684
2-(4-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850178
2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130261983
3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459799
2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 153466225
bis(2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine);bis(2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine);2-[3,5-di(dibenzofuran-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159519330
2-(4-dibenzofuran-4-ylphenyl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine
CID 165151324
10-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzo[g]quinoline
CID 153466285
5-[3-bromo-5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 151172267

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?
The IUPAC name of 3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline (CID 163967046) is 3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline.
What is the SMILES notation for 3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?
The canonical SMILES for 3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline is CC12C=CC=CC1c1cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cnc6ccccc6c5)n4)cc(-c4cccc5c4oc4ccccc45)c3)c1O2.
What is the InChIKey of 3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?
The InChIKey is SMSAFMJXLCISRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4O2/c1-49-24-10-9-21-41(49)40-20-12-18-37(45(40)55-49)33-26-32(36-17-11-19-39-38-16-6-8-23-43(38)54-44(36)39)27-34(28-33)47-51-46(30-13-3-2-4-14-30)52-48(53-47)35-25-31-15-5-7-22-42(31)50-29-35/h2-29,41H,1H3.
What are the key properties of 3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?
3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline has a molecular weight of 708.82 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5a-methyl-9aH-dibenzofuran-4-yl)-5-dibenzofuran-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 163967046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).