(Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one

C107H179BF2N8O8 — CID 177414875

IUPAC(Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
SMILESCCCCCCCCCCCCOc1cc(-n2cc(-c3[nH]c(C(=O)/C=C(\OB(F)F)c4[nH]c(-c5cn(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)nn5)c(CC)c4CC)c(CC)c3CC)nn2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C107H179BF2N8O8/c1-11-21-27-33-39-45-51-57-63-69-75-120-98-81-88(82-99(121-76-70-64-58-52-46-40-34-28-22-12-2)106(98)124-79-73-67-61-55-49-43-37-31-25-15-5)117-86-94(113-115-117)102-90(17-7)92(19-9)104(111-102)96(119)85-97(126-108(109)110)105-93(20-10)91(18-8)103(112-105)95-87-118(116-114-95)89-83-100(122-77-71-65-59-53-47-41-35-29-23-13-3)107(125-80-74-68-62-56-50-44-38-32-26-16-6)101(84-89)123-78-72-66-60-54-48-42-36-30-24-14-4/h81-87,111-112H,11-80H2,1-10H3/b97-85-
InChIKeyPUFSVQAYOBZSDL-JEQXAGPJSA-N
MW1754.46 g/mol
LogP33.05
Rot. Bonds85

About (Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one

(Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one (PubChem CID 177414875) has the molecular formula C107H179BF2N8O8 and a molecular weight of 1754.46 g/mol. Its IUPAC name is (Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
PubChem CID177414875
Molecular FormulaC107H179BF2N8O8
Molecular Weight1754.46 g/mol
Exact Mass1753.39
IUPAC Name(Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
SMILESCCCCCCCCCCCCOc1cc(-n2cc(-c3[nH]c(C(=O)/C=C(\OB(F)F)c4[nH]c(-c5cn(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)nn5)c(CC)c4CC)c(CC)c3CC)nn2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C107H179BF2N8O8/c1-11-21-27-33-39-45-51-57-63-69-75-120-98-81-88(82-99(121-76-70-64-58-52-46-40-34-28-22-12-2)106(98)124-79-73-67-61-55-49-43-37-31-25-15-5)117-86-94(113-115-117)102-90(17-7)92(19-9)104(111-102)96(119)85-97(126-108(109)110)105-93(20-10)91(18-8)103(112-105)95-87-118(116-114-95)89-83-100(122-77-71-65-59-53-47-41-35-29-23-13-3)107(125-80-74-68-62-56-50-44-38-32-26-16-6)101(84-89)123-78-72-66-60-54-48-42-36-30-24-14-4/h81-87,111-112H,11-80H2,1-10H3/b97-85-
InChIKeyPUFSVQAYOBZSDL-JEQXAGPJSA-N
XLogP33.05
TPSA174.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds85
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.46
LogP ≤ 533.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[3,4-diethyl-5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]-3-[5-[4-[2-[4-[5-[(E)-3-[3,4-diethyl-5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-3,4-diethyl-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
CID 177392532
(Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
CID 132568058
(E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one
CID 177434756
(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-trihexadecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one
CID 177434050
(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one
CID 177498736
(Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one
CID 101478727
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
CID 102196597
(Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
CID 101441965
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one?
The IUPAC name of (Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one (CID 177414875) is (Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one.
What is the SMILES notation for (Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one?
The canonical SMILES for (Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one is CCCCCCCCCCCCOc1cc(-n2cc(-c3[nH]c(C(=O)/C=C(\OB(F)F)c4[nH]c(-c5cn(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)nn5)c(CC)c4CC)c(CC)c3CC)nn2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of (Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one?
The InChIKey is PUFSVQAYOBZSDL-JEQXAGPJSA-N. The full InChI is InChI=1S/C107H179BF2N8O8/c1-11-21-27-33-39-45-51-57-63-69-75-120-98-81-88(82-99(121-76-70-64-58-52-46-40-34-28-22-12-2)106(98)124-79-73-67-61-55-49-43-37-31-25-15-5)117-86-94(113-115-117)102-90(17-7)92(19-9)104(111-102)96(119)85-97(126-108(109)110)105-93(20-10)91(18-8)103(112-105)95-87-118(116-114-95)89-83-100(122-77-71-65-59-53-47-41-35-29-23-13-3)107(125-80-74-68-62-56-50-44-38-32-26-16-6)101(84-89)123-78-72-66-60-54-48-42-36-30-24-14-4/h81-87,111-112H,11-80H2,1-10H3/b97-85-.
What are the key properties of (Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one?
(Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one has a molecular weight of 1754.46 g/mol, XLogP of 33.05, 85 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-bis[3,4-diethyl-5-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one is sourced from PubChem (CID 177414875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).