2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine

C54H37N3S — CID 139441777

IUPAC2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
SMILESCC12C=CC=CC1Sc1c(-c3nc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)nc(-c4c(-c5ccc6ccccc6c5)ccc5ccccc45)n3)cccc12
InChIInChI=1S/C54H37N3S/c1-54-33-10-9-20-48(54)58-50-46(18-11-19-47(50)54)52-55-51(41-28-25-39(26-29-41)38-23-21-37(22-24-38)35-12-3-2-4-13-35)56-53(57-52)49-44-17-8-7-15-40(44)31-32-45(49)43-30-27-36-14-5-6-16-42(36)34-43/h2-34,48H,1H3
InChIKeyAQTMORYUZITSOU-UHFFFAOYSA-N
MW759.98 g/mol
LogP14.04
Rot. Bonds6

About 2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine

2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 139441777) has the molecular formula C54H37N3S and a molecular weight of 759.98 g/mol. Its IUPAC name is 2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
PubChem CID139441777
Molecular FormulaC54H37N3S
Molecular Weight759.98 g/mol
Exact Mass759.27
IUPAC Name2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
SMILESCC12C=CC=CC1Sc1c(-c3nc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)nc(-c4c(-c5ccc6ccccc6c5)ccc5ccccc45)n3)cccc12
InChIInChI=1S/C54H37N3S/c1-54-33-10-9-20-48(54)58-50-46(18-11-19-47(50)54)52-55-51(41-28-25-39(26-29-41)38-23-21-37(22-24-38)35-12-3-2-4-13-35)56-53(57-52)49-44-17-8-7-15-40(44)31-32-45(49)43-30-27-36-14-5-6-16-42(36)34-43/h2-34,48H,1H3
InChIKeyAQTMORYUZITSOU-UHFFFAOYSA-N
XLogP14.04
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.98
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 163705405
2-naphthalen-2-yl-4-phenyl-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 165027661
2,4-diphenyl-6-[6-[4-phenyl-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,3,5-triazine
CID 176632194
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441673
2-(5-naphthalen-2-ylnaphthalen-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 176588131
2,4-diphenyl-6-[2-(9,9,10,10-tetramethylphenanthren-4-yl)naphthalen-1-yl]-1,3,5-triazine
CID 163608470
2-[4-[1-[2-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129228067
2-[3-[6-(3-methylnaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-(2-phenylnaphthalen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 169040053
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139442322
2-naphthalen-1-yl-4-[6-(2-naphthalen-2-ylphenyl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 174244397
2-naphthalen-1-yl-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176588622
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-naphthalen-1-yl-4-[7-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine;2-naphthalen-2-yl-4-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,3,5-triazine
CID 162157142

Frequently Asked Questions

What is the IUPAC name of 2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine (CID 139441777) is 2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine is CC12C=CC=CC1Sc1c(-c3nc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)nc(-c4c(-c5ccc6ccccc6c5)ccc5ccccc45)n3)cccc12.
What is the InChIKey of 2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is AQTMORYUZITSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3S/c1-54-33-10-9-20-48(54)58-50-46(18-11-19-47(50)54)52-55-51(41-28-25-39(26-29-41)38-23-21-37(22-24-38)35-12-3-2-4-13-35)56-53(57-52)49-44-17-8-7-15-40(44)31-32-45(49)43-30-27-36-14-5-6-16-42(36)34-43/h2-34,48H,1H3.
What are the key properties of 2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine?
2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 759.98 g/mol, XLogP of 14.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9a-methyl-5aH-dibenzothiophen-4-yl)-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 139441777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).