N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine

C46H34N4S — CID 118449184

IUPACN-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESCC1C=CC=C(c2nc(-c3ccccc3)nc(-c3cccc(Nc4c(-c5ccc(-c6ccccc6)cc5)ccc5c4sc4ccccc45)c3)n2)C1
InChIInChI=1S/C46H34N4S/c1-30-12-10-17-35(28-30)45-48-44(34-15-6-3-7-16-34)49-46(50-45)36-18-11-19-37(29-36)47-42-38(26-27-40-39-20-8-9-21-41(39)51-43(40)42)33-24-22-32(23-25-33)31-13-4-2-5-14-31/h2-27,29-30,47H,28H2,1H3
InChIKeyJRSVJWRRIVJICP-UHFFFAOYSA-N
MW674.87 g/mol
LogP12.63
Rot. Bonds7

About N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine

N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 118449184) has the molecular formula C46H34N4S and a molecular weight of 674.87 g/mol. Its IUPAC name is N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine
PubChem CID118449184
Molecular FormulaC46H34N4S
Molecular Weight674.87 g/mol
Exact Mass674.25
IUPAC NameN-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine
SMILESCC1C=CC=C(c2nc(-c3ccccc3)nc(-c3cccc(Nc4c(-c5ccc(-c6ccccc6)cc5)ccc5c4sc4ccccc45)c3)n2)C1
InChIInChI=1S/C46H34N4S/c1-30-12-10-17-35(28-30)45-48-44(34-15-6-3-7-16-34)49-46(50-45)36-18-11-19-37(29-36)47-42-38(26-27-40-39-20-8-9-21-41(39)51-43(40)42)33-24-22-32(23-25-33)31-13-4-2-5-14-31/h2-27,29-30,47H,28H2,1H3
InChIKeyJRSVJWRRIVJICP-UHFFFAOYSA-N
XLogP12.63
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine with MolForge

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Related Compounds

9-[3-[4-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]carbazole
CID 149267865
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176831433
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-(4-dibenzothiophen-4-yl-3-phenylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163619693
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-dibenzothiophen-4-yl-4-[4-[4-[4-[3-[4-dibenzothiophen-4-yl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]-2-phenylphenyl]phenyl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 139442123
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 171445753
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 146669978
2-dibenzothiophen-4-yl-4-[4-(3-phenylphenyl)naphthalen-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155481333

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine (CID 118449184) is N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine is CC1C=CC=C(c2nc(-c3ccccc3)nc(-c3cccc(Nc4c(-c5ccc(-c6ccccc6)cc5)ccc5c4sc4ccccc45)c3)n2)C1.
What is the InChIKey of N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is JRSVJWRRIVJICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4S/c1-30-12-10-17-35(28-30)45-48-44(34-15-6-3-7-16-34)49-46(50-45)36-18-11-19-37(29-36)47-42-38(26-27-40-39-20-8-9-21-41(39)51-43(40)42)33-24-22-32(23-25-33)31-13-4-2-5-14-31/h2-27,29-30,47H,28H2,1H3.
What are the key properties of N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine?
N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine has a molecular weight of 674.87 g/mol, XLogP of 12.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-(4-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 118449184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).