4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile

C201H198N6O6 — CID 102253099

IUPAC4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
SMILESCCCCCCCCCCOc1cc(C#Cc2c(C#Cc3ccc(C#Cc4ccc(C#N)cc4)cc3)c(C#Cc3cc(OCCCCCCCCCC)c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3OCCCCCCCCCC)c(C#Cc3ccc(C#Cc4ccc(C#N)cc4)cc3)c(C#Cc3cc(OCCCCCCCCCC)c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3OCCCCCCCCCC)c2C#Cc2ccc(C#Cc3ccc(C#N)cc3)cc2)c(OCCCCCCCCCC)cc1C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C201H198N6O6/c1-7-13-19-25-31-37-43-67-145-208-196-154-178(199(211-148-70-46-40-34-28-22-16-10-4)151-175(196)127-115-169-118-133-187(134-119-169)205(181-73-55-49-56-74-181)182-75-57-50-58-76-182)130-142-193-190(139-124-166-97-91-160(92-98-166)85-88-163-103-109-172(157-202)110-104-163)194(143-131-179-155-197(209-146-68-44-38-32-26-20-14-8-2)176(152-200(179)212-149-71-47-41-35-29-23-17-11-5)128-116-170-120-135-188(136-121-170)206(183-77-59-51-60-78-183)184-79-61-52-62-80-184)192(141-126-168-101-95-162(96-102-168)87-90-165-107-113-174(159-204)114-108-165)195(191(193)140-125-167-99-93-161(94-100-167)86-89-164-105-111-173(158-203)112-106-164)144-132-180-156-198(210-147-69-45-39-33-27-21-15-9-3)177(153-201(180)213-150-72-48-42-36-30-24-18-12-6)129-117-171-122-137-189(138-123-171)207(185-81-63-53-64-82-185)186-83-65-54-66-84-186/h49-66,73-84,91-114,118-123,133-138,151-156H,7-48,67-72,145-150H2,1-6H3
InChIKeyNKINORQLSMDEPA-UHFFFAOYSA-N
MW2793.83 g/mol
LogP49.63
Rot. Bonds69

About 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile

4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile (PubChem CID 102253099) has the molecular formula C201H198N6O6 and a molecular weight of 2793.83 g/mol. Its IUPAC name is 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
PubChem CID102253099
Molecular FormulaC201H198N6O6
Molecular Weight2793.83 g/mol
Exact Mass2791.54
IUPAC Name4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
SMILESCCCCCCCCCCOc1cc(C#Cc2c(C#Cc3ccc(C#Cc4ccc(C#N)cc4)cc3)c(C#Cc3cc(OCCCCCCCCCC)c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3OCCCCCCCCCC)c(C#Cc3ccc(C#Cc4ccc(C#N)cc4)cc3)c(C#Cc3cc(OCCCCCCCCCC)c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3OCCCCCCCCCC)c2C#Cc2ccc(C#Cc3ccc(C#N)cc3)cc2)c(OCCCCCCCCCC)cc1C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C201H198N6O6/c1-7-13-19-25-31-37-43-67-145-208-196-154-178(199(211-148-70-46-40-34-28-22-16-10-4)151-175(196)127-115-169-118-133-187(134-119-169)205(181-73-55-49-56-74-181)182-75-57-50-58-76-182)130-142-193-190(139-124-166-97-91-160(92-98-166)85-88-163-103-109-172(157-202)110-104-163)194(143-131-179-155-197(209-146-68-44-38-32-26-20-14-8-2)176(152-200(179)212-149-71-47-41-35-29-23-17-11-5)128-116-170-120-135-188(136-121-170)206(183-77-59-51-60-78-183)184-79-61-52-62-80-184)192(141-126-168-101-95-162(96-102-168)87-90-165-107-113-174(159-204)114-108-165)195(191(193)140-125-167-99-93-161(94-100-167)86-89-164-105-111-173(158-203)112-106-164)144-132-180-156-198(210-147-69-45-39-33-27-21-15-9-3)177(153-201(180)213-150-72-48-42-36-30-24-18-12-6)129-117-171-122-137-189(138-123-171)207(185-81-63-53-64-82-185)186-83-65-54-66-84-186/h49-66,73-84,91-114,118-123,133-138,151-156H,7-48,67-72,145-150H2,1-6H3
InChIKeyNKINORQLSMDEPA-UHFFFAOYSA-N
XLogP49.63
TPSA136.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds69
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002793.83
LogP ≤ 549.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile with MolForge

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Related Compounds

4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile
CID 102424941
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile
CID 132839501
4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline
CID 87448184
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one
CID 91005159
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile (CID 102253099) is 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile is CCCCCCCCCCOc1cc(C#Cc2c(C#Cc3ccc(C#Cc4ccc(C#N)cc4)cc3)c(C#Cc3cc(OCCCCCCCCCC)c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3OCCCCCCCCCC)c(C#Cc3ccc(C#Cc4ccc(C#N)cc4)cc3)c(C#Cc3cc(OCCCCCCCCCC)c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3OCCCCCCCCCC)c2C#Cc2ccc(C#Cc3ccc(C#N)cc3)cc2)c(OCCCCCCCCCC)cc1C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile?
The InChIKey is NKINORQLSMDEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C201H198N6O6/c1-7-13-19-25-31-37-43-67-145-208-196-154-178(199(211-148-70-46-40-34-28-22-16-10-4)151-175(196)127-115-169-118-133-187(134-119-169)205(181-73-55-49-56-74-181)182-75-57-50-58-76-182)130-142-193-190(139-124-166-97-91-160(92-98-166)85-88-163-103-109-172(157-202)110-104-163)194(143-131-179-155-197(209-146-68-44-38-32-26-20-14-8-2)176(152-200(179)212-149-71-47-41-35-29-23-17-11-5)128-116-170-120-135-188(136-121-170)206(183-77-59-51-60-78-183)184-79-61-52-62-80-184)192(141-126-168-101-95-162(96-102-168)87-90-165-107-113-174(159-204)114-108-165)195(191(193)140-125-167-99-93-161(94-100-167)86-89-164-105-111-173(158-203)112-106-164)144-132-180-156-198(210-147-69-45-39-33-27-21-15-9-3)177(153-201(180)213-150-72-48-42-36-30-24-18-12-6)129-117-171-122-137-189(138-123-171)207(185-81-63-53-64-82-185)186-83-65-54-66-84-186/h49-66,73-84,91-114,118-123,133-138,151-156H,7-48,67-72,145-150H2,1-6H3.
What are the key properties of 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile?
4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile has a molecular weight of 2793.83 g/mol, XLogP of 49.63, 69 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 102253099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).