2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine

C93H60N10OS3 — CID 155050472

IUPAC2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
SMILESC=C/C=C\C(=C/C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6nc(-c7cccc(-c8cccc(-c9nc(-c%10ccccc%10)nc(-c%10cccc%11sc%12c(-c%13nc(-c%14ccccc%14)ncc%13Oc%13ccccc%13)cccc%12c%10%11)n9)c8)c7)ncc6Sc6ccccc6)cccc5c34)n2)cc1
InChIInChI=1S/C93H60N10OS3/c1-3-5-27-58(4-2)59-50-52-63(53-51-59)90-98-88(61-30-13-7-14-31-61)100-92(102-90)72-44-25-49-78-81(72)71-43-24-47-75(85(71)107-78)83-79(105-69-40-19-10-20-41-69)57-95-87(97-83)66-36-21-34-64(54-66)65-35-22-37-67(55-65)91-99-89(62-32-15-8-16-33-62)101-93(103-91)73-45-26-48-77-80(73)70-42-23-46-74(84(70)106-77)82-76(104-68-38-17-9-18-39-68)56-94-86(96-82)60-28-11-6-12-29-60/h3-57H,1H2,2H3/b27-5-,58-4+
InChIKeyUBUMONZBUMZBDF-XQRNDKFFSA-N
MW1429.77 g/mol
LogP24.80
Rot. Bonds18

About 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine

2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 155050472) has the molecular formula C93H60N10OS3 and a molecular weight of 1429.77 g/mol. Its IUPAC name is 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
PubChem CID155050472
Molecular FormulaC93H60N10OS3
Molecular Weight1429.77 g/mol
Exact Mass1428.41
IUPAC Name2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
SMILESC=C/C=C\C(=C/C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6nc(-c7cccc(-c8cccc(-c9nc(-c%10ccccc%10)nc(-c%10cccc%11sc%12c(-c%13nc(-c%14ccccc%14)ncc%13Oc%13ccccc%13)cccc%12c%10%11)n9)c8)c7)ncc6Sc6ccccc6)cccc5c34)n2)cc1
InChIInChI=1S/C93H60N10OS3/c1-3-5-27-58(4-2)59-50-52-63(53-51-59)90-98-88(61-30-13-7-14-31-61)100-92(102-90)72-44-25-49-78-81(72)71-43-24-47-75(85(71)107-78)83-79(105-69-40-19-10-20-41-69)57-95-87(97-83)66-36-21-34-64(54-66)65-35-22-37-67(55-65)91-99-89(62-32-15-8-16-33-62)101-93(103-91)73-45-26-48-77-80(73)70-42-23-46-74(84(70)106-77)82-76(104-68-38-17-9-18-39-68)56-94-86(96-82)60-28-11-6-12-29-60/h3-57H,1H2,2H3/b27-5-,58-4+
InChIKeyUBUMONZBUMZBDF-XQRNDKFFSA-N
XLogP24.80
TPSA138.13 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.77
LogP ≤ 524.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine (CID 155050472) is 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine is C=C/C=C\C(=C/C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6nc(-c7cccc(-c8cccc(-c9nc(-c%10ccccc%10)nc(-c%10cccc%11sc%12c(-c%13nc(-c%14ccccc%14)ncc%13Oc%13ccccc%13)cccc%12c%10%11)n9)c8)c7)ncc6Sc6ccccc6)cccc5c34)n2)cc1.
What is the InChIKey of 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is UBUMONZBUMZBDF-XQRNDKFFSA-N. The full InChI is InChI=1S/C93H60N10OS3/c1-3-5-27-58(4-2)59-50-52-63(53-51-59)90-98-88(61-30-13-7-14-31-61)100-92(102-90)72-44-25-49-78-81(72)71-43-24-47-75(85(71)107-78)83-79(105-69-40-19-10-20-41-69)57-95-87(97-83)66-36-21-34-64(54-66)65-35-22-37-67(55-65)91-99-89(62-32-15-8-16-33-62)101-93(103-91)73-45-26-48-77-80(73)70-42-23-46-74(84(70)106-77)82-76(104-68-38-17-9-18-39-68)56-94-86(96-82)60-28-11-6-12-29-60/h3-57H,1H2,2H3/b27-5-,58-4+.
What are the key properties of 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine?
2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 1429.77 g/mol, XLogP of 24.80, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[6-[2-[3-[3-[4-[6-(5-phenoxy-2-phenylpyrimidin-4-yl)dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-phenylsulfanylpyrimidin-4-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 155050472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).