2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine

C140H94N4S8 — CID 59412007

IUPAC2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine
SMILESc1ccc2c(c1)sc1ccc(-c3ccc4sc5ccc(CCCc6ccc(-c7cc(-c8ccc(CCCc9ccc%10sc%11ccc(-c%12ccc%13sc%14ccccc%14c%13c%12)cc%11c%10c9)cc8)nc(-c8nc(-c9ccc(CCCc%10ccc%11sc%12ccc(-c%13ccc%14sc%15ccccc%15c%14c%13)cc%12c%11c%10)cc9)cc(-c9ccc(CCCc%10ccc%11sc%12ccc(-c%13ccc%14sc%15ccccc%15c%14c%13)cc%12c%11c%10)cc9)n8)n7)cc6)cc5c4c3)cc12
InChIInChI=1S/C140H94N4S8/c1-5-25-123-103(21-1)111-73-95(49-61-131(111)145-123)99-53-65-135-115(77-99)107-69-87(37-57-127(107)149-135)17-9-13-83-29-41-91(42-30-83)119-81-120(92-43-31-84(32-44-92)14-10-18-88-38-58-128-108(70-88)116-78-100(54-66-136(116)150-128)96-50-62-132-112(74-96)104-22-2-6-26-124(104)146-132)142-139(141-119)140-143-121(93-45-33-85(34-46-93)15-11-19-89-39-59-129-109(71-89)117-79-101(55-67-137(117)151-129)97-51-63-133-113(75-97)105-23-3-7-27-125(105)147-133)82-122(144-140)94-47-35-86(36-48-94)16-12-20-90-40-60-130-110(72-90)118-80-102(56-68-138(118)152-130)98-52-64-134-114(76-98)106-24-4-8-28-126(106)148-134/h1-8,21-82H,9-20H2
InChIKeyGTQLTRGGMLZAHO-UHFFFAOYSA-N
MW2088.86 g/mol
LogP41.91
Rot. Bonds25

About 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine

2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine (PubChem CID 59412007) has the molecular formula C140H94N4S8 and a molecular weight of 2088.86 g/mol. Its IUPAC name is 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine
PubChem CID59412007
Molecular FormulaC140H94N4S8
Molecular Weight2088.86 g/mol
Exact Mass2086.52
IUPAC Name2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine
SMILESc1ccc2c(c1)sc1ccc(-c3ccc4sc5ccc(CCCc6ccc(-c7cc(-c8ccc(CCCc9ccc%10sc%11ccc(-c%12ccc%13sc%14ccccc%14c%13c%12)cc%11c%10c9)cc8)nc(-c8nc(-c9ccc(CCCc%10ccc%11sc%12ccc(-c%13ccc%14sc%15ccccc%15c%14c%13)cc%12c%11c%10)cc9)cc(-c9ccc(CCCc%10ccc%11sc%12ccc(-c%13ccc%14sc%15ccccc%15c%14c%13)cc%12c%11c%10)cc9)n8)n7)cc6)cc5c4c3)cc12
InChIInChI=1S/C140H94N4S8/c1-5-25-123-103(21-1)111-73-95(49-61-131(111)145-123)99-53-65-135-115(77-99)107-69-87(37-57-127(107)149-135)17-9-13-83-29-41-91(42-30-83)119-81-120(92-43-31-84(32-44-92)14-10-18-88-38-58-128-108(70-88)116-78-100(54-66-136(116)150-128)96-50-62-132-112(74-96)104-22-2-6-26-124(104)146-132)142-139(141-119)140-143-121(93-45-33-85(34-46-93)15-11-19-89-39-59-129-109(71-89)117-79-101(55-67-137(117)151-129)97-51-63-133-113(75-97)105-23-3-7-27-125(105)147-133)82-122(144-140)94-47-35-86(36-48-94)16-12-20-90-40-60-130-110(72-90)118-80-102(56-68-138(118)152-130)98-52-64-134-114(76-98)106-24-4-8-28-126(106)148-134/h1-8,21-82H,9-20H2
InChIKeyGTQLTRGGMLZAHO-UHFFFAOYSA-N
XLogP41.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002088.86
LogP ≤ 541.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine?
The IUPAC name of 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine (CID 59412007) is 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine.
What is the SMILES notation for 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine?
The canonical SMILES for 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine is c1ccc2c(c1)sc1ccc(-c3ccc4sc5ccc(CCCc6ccc(-c7cc(-c8ccc(CCCc9ccc%10sc%11ccc(-c%12ccc%13sc%14ccccc%14c%13c%12)cc%11c%10c9)cc8)nc(-c8nc(-c9ccc(CCCc%10ccc%11sc%12ccc(-c%13ccc%14sc%15ccccc%15c%14c%13)cc%12c%11c%10)cc9)cc(-c9ccc(CCCc%10ccc%11sc%12ccc(-c%13ccc%14sc%15ccccc%15c%14c%13)cc%12c%11c%10)cc9)n8)n7)cc6)cc5c4c3)cc12.
What is the InChIKey of 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine?
The InChIKey is GTQLTRGGMLZAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H94N4S8/c1-5-25-123-103(21-1)111-73-95(49-61-131(111)145-123)99-53-65-135-115(77-99)107-69-87(37-57-127(107)149-135)17-9-13-83-29-41-91(42-30-83)119-81-120(92-43-31-84(32-44-92)14-10-18-88-38-58-128-108(70-88)116-78-100(54-66-136(116)150-128)96-50-62-132-112(74-96)104-22-2-6-26-124(104)146-132)142-139(141-119)140-143-121(93-45-33-85(34-46-93)15-11-19-89-39-59-129-109(71-89)117-79-101(55-67-137(117)151-129)97-51-63-133-113(75-97)105-23-3-7-27-125(105)147-133)82-122(144-140)94-47-35-86(36-48-94)16-12-20-90-40-60-130-110(72-90)118-80-102(56-68-138(118)152-130)98-52-64-134-114(76-98)106-24-4-8-28-126(106)148-134/h1-8,21-82H,9-20H2.
What are the key properties of 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine?
2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine has a molecular weight of 2088.86 g/mol, XLogP of 41.91, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidin-2-yl]-4,6-bis[4-[3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)propyl]phenyl]pyrimidine is sourced from PubChem (CID 59412007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).