(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

C160H256B2F4N4O10 — CID 177392532

IUPAC(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
SMILESCCCCCCCCCCCCCCCCOc1cc(-c2[nH]c(C(=O)/C=C(\OB(F)F)c3[nH]c(-c4ccc(C#Cc5ccc(-c6[nH]c(/C(=C\C(=O)c7[nH]c(-c8cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c8)c(CC)c7CC)OB(F)F)c(CC)c6CC)cc5)cc4)c(CC)c3CC)c(CC)c2CC)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C160H256B2F4N4O10/c1-15-29-35-41-47-53-59-65-71-77-83-89-95-101-117-173-147-123-133(124-148(174-118-102-96-90-84-78-72-66-60-54-48-42-36-30-16-2)159(147)177-121-105-99-93-87-81-75-69-63-57-51-45-39-33-19-5)153-135(21-7)139(25-11)155(167-153)143(171)127-145(179-161(163)164)157-141(27-13)137(23-9)151(169-157)131-113-109-129(110-114-131)107-108-130-111-115-132(116-112-130)152-138(24-10)142(28-14)158(170-152)146(180-162(165)166)128-144(172)156-140(26-12)136(22-8)154(168-156)134-125-149(175-119-103-97-91-85-79-73-67-61-55-49-43-37-31-17-3)160(178-122-106-100-94-88-82-76-70-64-58-52-46-40-34-20-6)150(126-134)176-120-104-98-92-86-80-74-68-62-56-50-44-38-32-18-4/h109-116,123-128,167-170H,15-106,117-122H2,1-14H3/b145-127-,146-128+
InChIKeyHUIIVIQLWKQEJA-WIGQKUGISA-N
MW2493.44 g/mol
LogP51.06
Rot. Bonds118

About (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

(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 (PubChem CID 177392532) has the molecular formula C160H256B2F4N4O10 and a molecular weight of 2493.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177392532
Molecular FormulaC160H256B2F4N4O10
Molecular Weight2493.44 g/mol
Exact Mass2491.98
IUPAC Name(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
SMILESCCCCCCCCCCCCCCCCOc1cc(-c2[nH]c(C(=O)/C=C(\OB(F)F)c3[nH]c(-c4ccc(C#Cc5ccc(-c6[nH]c(/C(=C\C(=O)c7[nH]c(-c8cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c8)c(CC)c7CC)OB(F)F)c(CC)c6CC)cc5)cc4)c(CC)c3CC)c(CC)c2CC)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C160H256B2F4N4O10/c1-15-29-35-41-47-53-59-65-71-77-83-89-95-101-117-173-147-123-133(124-148(174-118-102-96-90-84-78-72-66-60-54-48-42-36-30-16-2)159(147)177-121-105-99-93-87-81-75-69-63-57-51-45-39-33-19-5)153-135(21-7)139(25-11)155(167-153)143(171)127-145(179-161(163)164)157-141(27-13)137(23-9)151(169-157)131-113-109-129(110-114-131)107-108-130-111-115-132(116-112-130)152-138(24-10)142(28-14)158(170-152)146(180-162(165)166)128-144(172)156-140(26-12)136(22-8)154(168-156)134-125-149(175-119-103-97-91-85-79-73-67-61-55-49-43-37-31-17-3)160(178-122-106-100-94-88-82-76-70-64-58-52-46-40-34-20-6)150(126-134)176-120-104-98-92-86-80-74-68-62-56-50-44-38-32-18-4/h109-116,123-128,167-170H,15-106,117-122H2,1-14H3/b145-127-,146-128+
InChIKeyHUIIVIQLWKQEJA-WIGQKUGISA-N
XLogP51.06
TPSA171.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds118
Heavy Atoms180
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002493.44
LogP ≤ 551.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[3,4-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 with MolForge

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Related Compounds

(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
(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
(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
(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
CID 102196597
4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
CID 102104643
(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-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
CID 101441965
(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
3,4,5-tridodecoxy-N-[4-[2-[4-[2-(4-sulfanylphenyl)ethynyl]phenyl]ethynyl]phenyl]benzamide
CID 132606320
5-ethynyl-1,2,3-trihexoxybenzene
CID 132509384
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCCCCCOc1cc(-c2[nH]c(C(=O)/C=C(\OB(F)F)c3[nH]c(-c4ccc(C#Cc5ccc(-c6[nH]c(/C(=C\C(=O)c7[nH]c(-c8cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c8)c(CC)c7CC)OB(F)F)c(CC)c6CC)cc5)cc4)c(CC)c3CC)c(CC)c2CC)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of (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?
The InChIKey is HUIIVIQLWKQEJA-WIGQKUGISA-N. The full InChI is InChI=1S/C160H256B2F4N4O10/c1-15-29-35-41-47-53-59-65-71-77-83-89-95-101-117-173-147-123-133(124-148(174-118-102-96-90-84-78-72-66-60-54-48-42-36-30-16-2)159(147)177-121-105-99-93-87-81-75-69-63-57-51-45-39-33-19-5)153-135(21-7)139(25-11)155(167-153)143(171)127-145(179-161(163)164)157-141(27-13)137(23-9)151(169-157)131-113-109-129(110-114-131)107-108-130-111-115-132(116-112-130)152-138(24-10)142(28-14)158(170-152)146(180-162(165)166)128-144(172)156-140(26-12)136(22-8)154(168-156)134-125-149(175-119-103-97-91-85-79-73-67-61-55-49-43-37-31-17-3)160(178-122-106-100-94-88-82-76-70-64-58-52-46-40-34-20-6)150(126-134)176-120-104-98-92-86-80-74-68-62-56-50-44-38-32-18-4/h109-116,123-128,167-170H,15-106,117-122H2,1-14H3/b145-127-,146-128+.
What are the key properties of (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?
(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 has a molecular weight of 2493.44 g/mol, XLogP of 51.06, 118 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177392532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).