9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine

C55H38N4S — CID 163683449

IUPAC9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)sc3cccc(C5=NC(c6cccc7ccccc67)=NC(c6ccccc6)N5)c34)cc2)cc1
InChIInChI=1S/C55H38N4S/c1-4-15-37(16-5-1)39-29-31-43(32-30-39)59(44-24-12-23-42(35-44)38-17-6-2-7-18-38)45-33-34-48-51(36-45)60-50-28-14-27-49(52(48)50)55-57-53(41-20-8-3-9-21-41)56-54(58-55)47-26-13-22-40-19-10-11-25-46(40)47/h1-36,53H,(H,56,57,58)
InChIKeyJMUHIGXTKLQPLY-UHFFFAOYSA-N
MW787.00 g/mol
LogP14.51
Rot. Bonds8

About 9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine

9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 163683449) has the molecular formula C55H38N4S and a molecular weight of 787.00 g/mol. Its IUPAC name is 9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound Name9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID163683449
Molecular FormulaC55H38N4S
Molecular Weight787.00 g/mol
Exact Mass786.28
IUPAC Name9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)sc3cccc(C5=NC(c6cccc7ccccc67)=NC(c6ccccc6)N5)c34)cc2)cc1
InChIInChI=1S/C55H38N4S/c1-4-15-37(16-5-1)39-29-31-43(32-30-39)59(44-24-12-23-42(35-44)38-17-6-2-7-18-38)45-33-34-48-51(36-45)60-50-28-14-27-49(52(48)50)55-57-53(41-20-8-3-9-21-41)56-54(58-55)47-26-13-22-40-19-10-11-25-46(40)47/h1-36,53H,(H,56,57,58)
InChIKeyJMUHIGXTKLQPLY-UHFFFAOYSA-N
XLogP14.51
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.00
LogP ≤ 514.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-9-(2-naphthalen-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-phenyldibenzothiophen-3-amine
CID 165108156
6-(4-naphthalen-2-ylphenyl)-4-naphtho[1,2-b][1]benzothiol-7-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 174310067
2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine
CID 137285252
2-phenyl-6-(6-phenylnaphthalen-1-yl)-4-[2-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazine
CID 174322101
N-(3-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 167324291
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
6-phenyl-2-(3-phenylphenyl)-4-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,2-dihydro-1,3,5-triazine
CID 147640194
3-[10-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphtho[1,2-b][1]benzofuran-8-yl]-N,N-diphenylaniline
CID 156553919
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
N-[4-(4-fluorophenyl)phenyl]-N,7-bis(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 176630489

Frequently Asked Questions

What is the IUPAC name of 9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of 9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 163683449) is 9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for 9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for 9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)sc3cccc(C5=NC(c6cccc7ccccc67)=NC(c6ccccc6)N5)c34)cc2)cc1.
What is the InChIKey of 9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is JMUHIGXTKLQPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4S/c1-4-15-37(16-5-1)39-29-31-43(32-30-39)59(44-24-12-23-42(35-44)38-17-6-2-7-18-38)45-33-34-48-51(36-45)60-50-28-14-27-49(52(48)50)55-57-53(41-20-8-3-9-21-41)56-54(58-55)47-26-13-22-40-19-10-11-25-46(40)47/h1-36,53H,(H,56,57,58).
What are the key properties of 9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 787.00 g/mol, XLogP of 14.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 163683449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).