1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone

C184H198F3N3O31 — CID 101363176

IUPAC1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone
SMILESC=CCCOc1cc(COc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)c5)cc(-c5cc(C(=O)C(F)(F)F)ccc5/N=N/c5ccc(N(C)C)cc5)c4)cc(OCc4cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)c4)c3)cc(OCc3cc(OCCC=C)cc(OCCC=C)c3)c2)cc(OCCC=C)c1
InChIInChI=1S/C184H198F3N3O31/c1-19-35-57-192-151-73-133(74-152(104-151)193-58-36-20-2)119-208-167-89-141(90-168(112-167)209-120-134-75-153(194-59-37-21-3)105-154(76-134)195-60-38-22-4)127-216-175-97-145(98-176(116-175)217-128-142-91-169(210-121-135-77-155(196-61-39-23-5)106-156(78-135)197-62-40-24-6)113-170(92-142)211-122-136-79-157(198-63-41-25-7)107-158(80-136)199-64-42-26-8)131-220-179-101-148(181-103-147(183(191)184(185,186)187)51-56-182(181)189-188-149-52-54-150(55-53-149)190(17)18)102-180(118-179)221-132-146-99-177(218-129-143-93-171(212-123-137-81-159(200-65-43-27-9)108-160(82-137)201-66-44-28-10)114-172(94-143)213-124-138-83-161(202-67-45-29-11)109-162(84-138)203-68-46-30-12)117-178(100-146)219-130-144-95-173(214-125-139-85-163(204-69-47-31-13)110-164(86-139)205-70-48-32-14)115-174(96-144)215-126-140-87-165(206-71-49-33-15)111-166(88-140)207-72-50-34-16/h19-34,51-56,73-118H,1-16,35-50,57-72,119-132H2,17-18H3/b189-188+
InChIKeyDDNHHCKTJWIECR-WXQHQVKNSA-N
MW3004.59 g/mol
LogP43.96
Rot. Bonds111

About 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone

1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone (PubChem CID 101363176) has the molecular formula C184H198F3N3O31 and a molecular weight of 3004.59 g/mol. Its IUPAC name is 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone
PubChem CID101363176
Molecular FormulaC184H198F3N3O31
Molecular Weight3004.59 g/mol
Exact Mass3002.40
IUPAC Name1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone
SMILESC=CCCOc1cc(COc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)c5)cc(-c5cc(C(=O)C(F)(F)F)ccc5/N=N/c5ccc(N(C)C)cc5)c4)cc(OCc4cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)c4)c3)cc(OCc3cc(OCCC=C)cc(OCCC=C)c3)c2)cc(OCCC=C)c1
InChIInChI=1S/C184H198F3N3O31/c1-19-35-57-192-151-73-133(74-152(104-151)193-58-36-20-2)119-208-167-89-141(90-168(112-167)209-120-134-75-153(194-59-37-21-3)105-154(76-134)195-60-38-22-4)127-216-175-97-145(98-176(116-175)217-128-142-91-169(210-121-135-77-155(196-61-39-23-5)106-156(78-135)197-62-40-24-6)113-170(92-142)211-122-136-79-157(198-63-41-25-7)107-158(80-136)199-64-42-26-8)131-220-179-101-148(181-103-147(183(191)184(185,186)187)51-56-182(181)189-188-149-52-54-150(55-53-149)190(17)18)102-180(118-179)221-132-146-99-177(218-129-143-93-171(212-123-137-81-159(200-65-43-27-9)108-160(82-137)201-66-44-28-10)114-172(94-143)213-124-138-83-161(202-67-45-29-11)109-162(84-138)203-68-46-30-12)117-178(100-146)219-130-144-95-173(214-125-139-85-163(204-69-47-31-13)110-164(86-139)205-70-48-32-14)115-174(96-144)215-126-140-87-165(206-71-49-33-15)111-166(88-140)207-72-50-34-16/h19-34,51-56,73-118H,1-16,35-50,57-72,119-132H2,17-18H3/b189-188+
InChIKeyDDNHHCKTJWIECR-WXQHQVKNSA-N
XLogP43.96
TPSA321.93 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds111
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003004.59
LogP ≤ 543.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone (CID 101363176) is 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone is C=CCCOc1cc(COc2cc(COc3cc(COc4cc(OCc5cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)cc(OCc6cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)cc(OCc7cc(OCCC=C)cc(OCCC=C)c7)c6)c5)cc(-c5cc(C(=O)C(F)(F)F)ccc5/N=N/c5ccc(N(C)C)cc5)c4)cc(OCc4cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)cc(OCc5cc(OCCC=C)cc(OCCC=C)c5)c4)c3)cc(OCc3cc(OCCC=C)cc(OCCC=C)c3)c2)cc(OCCC=C)c1.
What is the InChIKey of 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone?
The InChIKey is DDNHHCKTJWIECR-WXQHQVKNSA-N. The full InChI is InChI=1S/C184H198F3N3O31/c1-19-35-57-192-151-73-133(74-152(104-151)193-58-36-20-2)119-208-167-89-141(90-168(112-167)209-120-134-75-153(194-59-37-21-3)105-154(76-134)195-60-38-22-4)127-216-175-97-145(98-176(116-175)217-128-142-91-169(210-121-135-77-155(196-61-39-23-5)106-156(78-135)197-62-40-24-6)113-170(92-142)211-122-136-79-157(198-63-41-25-7)107-158(80-136)199-64-42-26-8)131-220-179-101-148(181-103-147(183(191)184(185,186)187)51-56-182(181)189-188-149-52-54-150(55-53-149)190(17)18)102-180(118-179)221-132-146-99-177(218-129-143-93-171(212-123-137-81-159(200-65-43-27-9)108-160(82-137)201-66-44-28-10)114-172(94-143)213-124-138-83-161(202-67-45-29-11)109-162(84-138)203-68-46-30-12)117-178(100-146)219-130-144-95-173(214-125-139-85-163(204-69-47-31-13)110-164(86-139)205-70-48-32-14)115-174(96-144)215-126-140-87-165(206-71-49-33-15)111-166(88-140)207-72-50-34-16/h19-34,51-56,73-118H,1-16,35-50,57-72,119-132H2,17-18H3/b189-188+.
What are the key properties of 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone?
1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone has a molecular weight of 3004.59 g/mol, XLogP of 43.96, 111 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 101363176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).