(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one

C131H219BN2O8 — CID 102196597

IUPAC(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCOc1cc(-c2ccc(C(=O)/C=C(\OB(c3ccccc3)c3ccccc3)c3ccc(-c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)[nH]3)[nH]2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C131H219BN2O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-91-105-136-126-111-116(112-127(137-106-92-80-74-68-62-56-50-44-38-32-26-20-14-8-2)130(126)140-109-95-83-77-71-65-59-53-47-41-35-29-23-17-11-5)120-101-103-122(133-120)124(135)115-125(142-132(118-97-87-85-88-98-118)119-99-89-86-90-100-119)123-104-102-121(134-123)117-113-128(138-107-93-81-75-69-63-57-51-45-39-33-27-21-15-9-3)131(141-110-96-84-78-72-66-60-54-48-42-36-30-24-18-12-6)129(114-117)139-108-94-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h85-90,97-104,111-115,133-134H,7-84,91-96,105-110H2,1-6H3/b125-115-
InChIKeyZZNBUKKUCDLCIU-HDUKLFTMSA-N
MW1961.01 g/mol
LogP41.88
Rot. Bonds105

About (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one

(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one (PubChem CID 102196597) has the molecular formula C131H219BN2O8 and a molecular weight of 1961.01 g/mol. Its IUPAC name is (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
PubChem CID102196597
Molecular FormulaC131H219BN2O8
Molecular Weight1961.01 g/mol
Exact Mass1959.69
IUPAC Name(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
SMILESCCCCCCCCCCCCCCCCOc1cc(-c2ccc(C(=O)/C=C(\OB(c3ccccc3)c3ccccc3)c3ccc(-c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)[nH]3)[nH]2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C131H219BN2O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-91-105-136-126-111-116(112-127(137-106-92-80-74-68-62-56-50-44-38-32-26-20-14-8-2)130(126)140-109-95-83-77-71-65-59-53-47-41-35-29-23-17-11-5)120-101-103-122(133-120)124(135)115-125(142-132(118-97-87-85-88-98-118)119-99-89-86-90-100-119)123-104-102-121(134-123)117-113-128(138-107-93-81-75-69-63-57-51-45-39-33-27-21-15-9-3)131(141-110-96-84-78-72-66-60-54-48-42-36-30-24-18-12-6)129(114-117)139-108-94-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h85-90,97-104,111-115,133-134H,7-84,91-96,105-110H2,1-6H3/b125-115-
InChIKeyZZNBUKKUCDLCIU-HDUKLFTMSA-N
XLogP41.88
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds105
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001961.01
LogP ≤ 541.88
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'}

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Related Compounds

(Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
CID 101441965
(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
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
(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
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036
6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 91807023
6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 91581321
3,4,5-trihexoxybenzaldehyde
CID 15316903
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one (CID 102196597) is (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one is CCCCCCCCCCCCCCCCOc1cc(-c2ccc(C(=O)/C=C(\OB(c3ccccc3)c3ccccc3)c3ccc(-c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)[nH]3)[nH]2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is ZZNBUKKUCDLCIU-HDUKLFTMSA-N. The full InChI is InChI=1S/C131H219BN2O8/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-91-105-136-126-111-116(112-127(137-106-92-80-74-68-62-56-50-44-38-32-26-20-14-8-2)130(126)140-109-95-83-77-71-65-59-53-47-41-35-29-23-17-11-5)120-101-103-122(133-120)124(135)115-125(142-132(118-97-87-85-88-98-118)119-99-89-86-90-100-119)123-104-102-121(134-123)117-113-128(138-107-93-81-75-69-63-57-51-45-39-33-27-21-15-9-3)131(141-110-96-84-78-72-66-60-54-48-42-36-30-24-18-12-6)129(114-117)139-108-94-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h85-90,97-104,111-115,133-134H,7-84,91-96,105-110H2,1-6H3/b125-115-.
What are the key properties of (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one?
(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 1961.01 g/mol, XLogP of 41.88, 105 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 102196597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).