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

C107H177BF2N2O8 — CID 132568058

IUPAC(Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
SMILESCCCCCCCCCCCCOc1cc(C#Cc2[nH]c(C(=O)/C=C(\OB(F)F)c3[nH]c(C#Cc4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)c(CC)c3CC)c(CC)c2CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C107H177BF2N2O8/c1-11-21-27-33-39-45-51-57-63-69-79-114-100-85-90(86-101(115-80-70-64-58-52-46-40-34-28-22-12-2)106(100)118-83-73-67-61-55-49-43-37-31-25-15-5)75-77-96-92(17-7)94(19-9)104(111-96)98(113)89-99(120-108(109)110)105-95(20-10)93(18-8)97(112-105)78-76-91-87-102(116-81-71-65-59-53-47-41-35-29-23-13-3)107(119-84-74-68-62-56-50-44-38-32-26-16-6)103(88-91)117-82-72-66-60-54-48-42-36-30-24-14-4/h85-89,111-112H,11-74,79-84H2,1-10H3/b99-89-
InChIKeySQZIPRBNNIYWLL-ZBMREDHISA-N
MW1668.41 g/mol
LogP33.35
Rot. Bonds81

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

(Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one (PubChem CID 132568058) has the molecular formula C107H177BF2N2O8 and a molecular weight of 1668.41 g/mol. Its IUPAC name is (Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
PubChem CID132568058
Molecular FormulaC107H177BF2N2O8
Molecular Weight1668.41 g/mol
Exact Mass1667.36
IUPAC Name(Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
SMILESCCCCCCCCCCCCOc1cc(C#Cc2[nH]c(C(=O)/C=C(\OB(F)F)c3[nH]c(C#Cc4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)c(CC)c3CC)c(CC)c2CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C107H177BF2N2O8/c1-11-21-27-33-39-45-51-57-63-69-79-114-100-85-90(86-101(115-80-70-64-58-52-46-40-34-28-22-12-2)106(100)118-83-73-67-61-55-49-43-37-31-25-15-5)75-77-96-92(17-7)94(19-9)104(111-96)98(113)89-99(120-108(109)110)105-95(20-10)93(18-8)97(112-105)78-76-91-87-102(116-81-71-65-59-53-47-41-35-29-23-13-3)107(119-84-74-68-62-56-50-44-38-32-26-16-6)103(88-91)117-82-72-66-60-54-48-42-36-30-24-14-4/h85-89,111-112H,11-74,79-84H2,1-10H3/b99-89-
InChIKeySQZIPRBNNIYWLL-ZBMREDHISA-N
XLogP33.35
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds81
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001668.41
LogP ≤ 533.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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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-[1-(3,4,5-tridodecoxyphenyl)triazol-4-yl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
CID 177414875
(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
4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
CID 102104643
5-ethynyl-1,2,3-trihexoxybenzene
CID 132509384
2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine
CID 101334585
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one?
The IUPAC name of (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) is (Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one.
What is the SMILES notation for (Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one?
The canonical SMILES for (Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one is CCCCCCCCCCCCOc1cc(C#Cc2[nH]c(C(=O)/C=C(\OB(F)F)c3[nH]c(C#Cc4cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)c(CC)c3CC)c(CC)c2CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of (Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one?
The InChIKey is SQZIPRBNNIYWLL-ZBMREDHISA-N. The full InChI is InChI=1S/C107H177BF2N2O8/c1-11-21-27-33-39-45-51-57-63-69-79-114-100-85-90(86-101(115-80-70-64-58-52-46-40-34-28-22-12-2)106(100)118-83-73-67-61-55-49-43-37-31-25-15-5)75-77-96-92(17-7)94(19-9)104(111-96)98(113)89-99(120-108(109)110)105-95(20-10)93(18-8)97(112-105)78-76-91-87-102(116-81-71-65-59-53-47-41-35-29-23-13-3)107(119-84-74-68-62-56-50-44-38-32-26-16-6)103(88-91)117-82-72-66-60-54-48-42-36-30-24-14-4/h85-89,111-112H,11-74,79-84H2,1-10H3/b99-89-.
What are the key properties of (Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one?
(Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one has a molecular weight of 1668.41 g/mol, XLogP of 33.35, 81 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one is sourced from PubChem (CID 132568058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).