N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine

C52H37N3S — CID 167401154

IUPACN-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine
SMILESC=C/C=C(\C=C)c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2)c1N(c1ccccc1)c1cccc2sc3ccccc3c12
InChIInChI=1S/C52H37N3S/c1-3-20-36(4-2)43-33-40(52-53-45(38-23-11-6-12-24-38)35-46(54-52)39-25-13-7-14-26-39)34-44(37-21-9-5-10-22-37)51(43)55(41-27-15-8-16-28-41)47-30-19-32-49-50(47)42-29-17-18-31-48(42)56-49/h3-35H,1-2H2/b36-20+
InChIKeyJOCCGNCBFOLVHO-ZSNJKBEMSA-N
MW735.96 g/mol
LogP14.74
Rot. Bonds10

About N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine

N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine (PubChem CID 167401154) has the molecular formula C52H37N3S and a molecular weight of 735.96 g/mol. Its IUPAC name is N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine
PubChem CID167401154
Molecular FormulaC52H37N3S
Molecular Weight735.96 g/mol
Exact Mass735.27
IUPAC NameN-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine
SMILESC=C/C=C(\C=C)c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2)c1N(c1ccccc1)c1cccc2sc3ccccc3c12
InChIInChI=1S/C52H37N3S/c1-3-20-36(4-2)43-33-40(52-53-45(38-23-11-6-12-24-38)35-46(54-52)39-25-13-7-14-26-39)34-44(37-21-9-5-10-22-37)51(43)55(41-27-15-8-16-28-41)47-30-19-32-49-50(47)42-29-17-18-31-48(42)56-49/h3-35H,1-2H2/b36-20+
InChIKeyJOCCGNCBFOLVHO-ZSNJKBEMSA-N
XLogP14.74
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.96
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
N,N-bis[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 164744357
N-dibenzothiophen-1-yl-N,3-diphenyldibenzothiophen-4-amine
CID 171435323
N-dibenzothiophen-1-yl-4,6-di(dibenzothiophen-2-yl)-N-phenyl-1,3,5-triazin-2-amine
CID 171726969
N-dibenzothiophen-1-yl-N,5-diphenylnaphtho[2,1-b][1]benzofuran-11-amine
CID 170301532
N-[3-[3-(N-dibenzothiophen-1-yl-2-phenylanilino)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-1-amine
CID 167086970
N-(4-naphthalen-1-ylphenyl)-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-1-amine
CID 139363107
N-dibenzothiophen-1-yl-4-dibenzothiophen-4-yl-N,6-diphenyl-1,3,5-triazin-2-amine
CID 171727136
2-[1-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 142453320
N-dibenzothiophen-1-yl-4,6-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)-1,3,5-triazin-2-amine
CID 171727071
N-[3-[2-(N-dibenzothiophen-1-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-1-amine
CID 167087062
N-dibenzothiophen-1-yl-1-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-N-phenyldibenzofuran-3-amine
CID 176854061

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine?
The IUPAC name of N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine (CID 167401154) is N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine.
What is the SMILES notation for N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine?
The canonical SMILES for N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine is C=C/C=C(\C=C)c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2)c1N(c1ccccc1)c1cccc2sc3ccccc3c12.
What is the InChIKey of N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine?
The InChIKey is JOCCGNCBFOLVHO-ZSNJKBEMSA-N. The full InChI is InChI=1S/C52H37N3S/c1-3-20-36(4-2)43-33-40(52-53-45(38-23-11-6-12-24-38)35-46(54-52)39-25-13-7-14-26-39)34-44(37-21-9-5-10-22-37)51(43)55(41-27-15-8-16-28-41)47-30-19-32-49-50(47)42-29-17-18-31-48(42)56-49/h3-35H,1-2H2/b36-20+.
What are the key properties of N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine?
N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine has a molecular weight of 735.96 g/mol, XLogP of 14.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-N-phenyldibenzothiophen-1-amine is sourced from PubChem (CID 167401154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).