4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline

C155H127N3O17 — CID 46216887

IUPAC4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
SMILESC(#Cc1ccc(Nc2ccccc2C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)c(C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)c1)c1ccc(OCc2cc(OCc3cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)c3)cc(OCc3cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C155H127N3O17/c1-13-39-112(40-14-1)95-160-132-75-121(76-133(88-132)161-96-113-41-15-2-16-42-113)104-170-142-83-125(84-143(93-142)171-105-122-77-134(162-97-114-43-17-3-18-44-114)89-135(78-122)163-98-115-45-19-4-20-46-115)108-168-140-73-120(103-159-131-70-67-110(68-71-131)65-66-111-69-72-149(147(87-111)155-158-151(128-57-31-10-32-58-128)153(175-155)130-61-35-12-36-62-130)156-148-64-38-37-63-146(148)154-157-150(127-55-29-9-30-56-127)152(174-154)129-59-33-11-34-60-129)74-141(92-140)169-109-126-85-144(172-106-123-79-136(164-99-116-47-21-5-22-48-116)90-137(80-123)165-100-117-49-23-6-24-50-117)94-145(86-126)173-107-124-81-138(166-101-118-51-25-7-26-52-118)91-139(82-124)167-102-119-53-27-8-28-54-119/h1-64,67-94,150-153,156H,95-109H2/t150-,151-,152-,153-/m0/s1
InChIKeyIPHQLZOZIWWXOF-LOMQTTDYSA-N
MW2303.72 g/mol
LogP35.03
Rot. Bonds53

About 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline

4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (PubChem CID 46216887) has the molecular formula C155H127N3O17 and a molecular weight of 2303.72 g/mol. Its IUPAC name is 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
PubChem CID46216887
Molecular FormulaC155H127N3O17
Molecular Weight2303.72 g/mol
Exact Mass2301.92
IUPAC Name4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
SMILESC(#Cc1ccc(Nc2ccccc2C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)c(C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)c1)c1ccc(OCc2cc(OCc3cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)c3)cc(OCc3cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C155H127N3O17/c1-13-39-112(40-14-1)95-160-132-75-121(76-133(88-132)161-96-113-41-15-2-16-42-113)104-170-142-83-125(84-143(93-142)171-105-122-77-134(162-97-114-43-17-3-18-44-114)89-135(78-122)163-98-115-45-19-4-20-46-115)108-168-140-73-120(103-159-131-70-67-110(68-71-131)65-66-111-69-72-149(147(87-111)155-158-151(128-57-31-10-32-58-128)153(175-155)130-61-35-12-36-62-130)156-148-64-38-37-63-146(148)154-157-150(127-55-29-9-30-56-127)152(174-154)129-59-33-11-34-60-129)74-141(92-140)169-109-126-85-144(172-106-123-79-136(164-99-116-47-21-5-22-48-116)90-137(80-123)165-100-117-49-23-6-24-50-117)94-145(86-126)173-107-124-81-138(166-101-118-51-25-7-26-52-118)91-139(82-124)167-102-119-53-27-8-28-54-119/h1-64,67-94,150-153,156H,95-109H2/t150-,151-,152-,153-/m0/s1
InChIKeyIPHQLZOZIWWXOF-LOMQTTDYSA-N
XLogP35.03
TPSA193.66 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds53
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002303.72
LogP ≤ 535.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline with MolForge

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Related Compounds

(4S,5R)-2-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]methoxymethyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 59919120
4-[2-[3-phenylmethoxy-5-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
CID 102595555
bis[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane
CID 102430668
bis[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane
CID 139261079
1-N-phenyl-4-phenylmethoxybenzene-1,2-diamine
CID 70695574
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methanamine
CID 101273679
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile
CID 19995075
2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide
CID 121415612
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-2-pyridinyl]pyridine
CID 102467208

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The IUPAC name of 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (CID 46216887) is 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.
What is the SMILES notation for 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The canonical SMILES for 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is C(#Cc1ccc(Nc2ccccc2C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)c(C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)c1)c1ccc(OCc2cc(OCc3cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)c3)cc(OCc3cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)cc(OCc4cc(OCc5ccccc5)cc(OCc5ccccc5)c4)c3)c2)cc1.
What is the InChIKey of 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The InChIKey is IPHQLZOZIWWXOF-LOMQTTDYSA-N. The full InChI is InChI=1S/C155H127N3O17/c1-13-39-112(40-14-1)95-160-132-75-121(76-133(88-132)161-96-113-41-15-2-16-42-113)104-170-142-83-125(84-143(93-142)171-105-122-77-134(162-97-114-43-17-3-18-44-114)89-135(78-122)163-98-115-45-19-4-20-46-115)108-168-140-73-120(103-159-131-70-67-110(68-71-131)65-66-111-69-72-149(147(87-111)155-158-151(128-57-31-10-32-58-128)153(175-155)130-61-35-12-36-62-130)156-148-64-38-37-63-146(148)154-157-150(127-55-29-9-30-56-127)152(174-154)129-59-33-11-34-60-129)74-141(92-140)169-109-126-85-144(172-106-123-79-136(164-99-116-47-21-5-22-48-116)90-137(80-123)165-100-117-49-23-6-24-50-117)94-145(86-126)173-107-124-81-138(166-101-118-51-25-7-26-52-118)91-139(82-124)167-102-119-53-27-8-28-54-119/h1-64,67-94,150-153,156H,95-109H2/t150-,151-,152-,153-/m0/s1.
What are the key properties of 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline has a molecular weight of 2303.72 g/mol, XLogP of 35.03, 53 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]ethynyl]-2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is sourced from PubChem (CID 46216887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).