N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide

C102H162N6O12S6 — CID 142704928

IUPACN-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide
SMILESC=CC(=O)NCCCCCSCCCCCCOc1cc2c3cc(OCCCCCCSCCCCCNC(=O)C=C)c(OCCCCCCSCCCCCNC(=O)C=C)cc3c3cc(OCCCCCCSCCCCCNC(=O)C=C)c(OCCCCCCSCCCCCNC(=O)C=C)cc3c2cc1OCCCCCCSCCCCCNC(=O)C=C
InChIInChI=1S/C102H162N6O12S6/c1-7-97(109)103-55-31-25-49-73-121-67-43-19-13-37-61-115-91-79-85-86(80-92(91)116-62-38-14-20-44-68-122-74-50-26-32-56-104-98(110)8-2)88-82-94(118-64-40-16-22-46-70-124-76-52-28-34-58-106-100(112)10-4)96(120-66-42-18-24-48-72-126-78-54-30-36-60-108-102(114)12-6)84-90(88)89-83-95(119-65-41-17-23-47-71-125-77-53-29-35-59-107-101(113)11-5)93(81-87(85)89)117-63-39-15-21-45-69-123-75-51-27-33-57-105-99(111)9-3/h7-12,79-84H,1-6,13-78H2,(H,103,109)(H,104,110)(H,105,111)(H,106,112)(H,107,113)(H,108,114)
InChIKeyGYZODRXWZSIILF-UHFFFAOYSA-N
MW1856.85 g/mol
LogP24.02
Rot. Bonds90

About N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide

N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide (PubChem CID 142704928) has the molecular formula C102H162N6O12S6 and a molecular weight of 1856.85 g/mol. Its IUPAC name is N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide
PubChem CID142704928
Molecular FormulaC102H162N6O12S6
Molecular Weight1856.85 g/mol
Exact Mass1855.06
IUPAC NameN-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide
SMILESC=CC(=O)NCCCCCSCCCCCCOc1cc2c3cc(OCCCCCCSCCCCCNC(=O)C=C)c(OCCCCCCSCCCCCNC(=O)C=C)cc3c3cc(OCCCCCCSCCCCCNC(=O)C=C)c(OCCCCCCSCCCCCNC(=O)C=C)cc3c2cc1OCCCCCCSCCCCCNC(=O)C=C
InChIInChI=1S/C102H162N6O12S6/c1-7-97(109)103-55-31-25-49-73-121-67-43-19-13-37-61-115-91-79-85-86(80-92(91)116-62-38-14-20-44-68-122-74-50-26-32-56-104-98(110)8-2)88-82-94(118-64-40-16-22-46-70-124-76-52-28-34-58-106-100(112)10-4)96(120-66-42-18-24-48-72-126-78-54-30-36-60-108-102(114)12-6)84-90(88)89-83-95(119-65-41-17-23-47-71-125-77-53-29-35-59-107-101(113)11-5)93(81-87(85)89)117-63-39-15-21-45-69-123-75-51-27-33-57-105-99(111)9-3/h7-12,79-84H,1-6,13-78H2,(H,103,109)(H,104,110)(H,105,111)(H,106,112)(H,107,113)(H,108,114)
InChIKeyGYZODRXWZSIILF-UHFFFAOYSA-N
XLogP24.02
TPSA229.98 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds90
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001856.85
LogP ≤ 524.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide with MolForge

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Related Compounds

N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate
CID 54434842
sodium;hydride;4-[4-(prop-2-enoylamino)butoxy]naphthalene-2,7-disulfonic acid
CID 173387108
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
6-(prop-2-enoylamino)hexyl 2-methylpropanoate
CID 59532953
sodium 3-[4-(prop-2-enoylamino)butoxy]-4-[4-(prop-2-enoylamino)butylamino]naphthalene-1-sulfonate
CID 23714088
[3,6,7,10,11-pentakis[[4-[6-(5-prop-2-enoyloxypentylsulfanyl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(5-prop-2-enoyloxypentylsulfanyl)hexoxy]benzoate
CID 142704923
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
N-heptadecylprop-2-enamide
CID 20727742
(3-ethenyl-4-methoxyphenyl) 4-[6-(prop-2-enoylamino)hexoxy]benzoate
CID 170085611

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide?
The IUPAC name of N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide (CID 142704928) is N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide.
What is the SMILES notation for N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide?
The canonical SMILES for N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide is C=CC(=O)NCCCCCSCCCCCCOc1cc2c3cc(OCCCCCCSCCCCCNC(=O)C=C)c(OCCCCCCSCCCCCNC(=O)C=C)cc3c3cc(OCCCCCCSCCCCCNC(=O)C=C)c(OCCCCCCSCCCCCNC(=O)C=C)cc3c2cc1OCCCCCCSCCCCCNC(=O)C=C.
What is the InChIKey of N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide?
The InChIKey is GYZODRXWZSIILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H162N6O12S6/c1-7-97(109)103-55-31-25-49-73-121-67-43-19-13-37-61-115-91-79-85-86(80-92(91)116-62-38-14-20-44-68-122-74-50-26-32-56-104-98(110)8-2)88-82-94(118-64-40-16-22-46-70-124-76-52-28-34-58-106-100(112)10-4)96(120-66-42-18-24-48-72-126-78-54-30-36-60-108-102(114)12-6)84-90(88)89-83-95(119-65-41-17-23-47-71-125-77-53-29-35-59-107-101(113)11-5)93(81-87(85)89)117-63-39-15-21-45-69-123-75-51-27-33-57-105-99(111)9-3/h7-12,79-84H,1-6,13-78H2,(H,103,109)(H,104,110)(H,105,111)(H,106,112)(H,107,113)(H,108,114).
What are the key properties of N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide?
N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide has a molecular weight of 1856.85 g/mol, XLogP of 24.02, 90 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide is sourced from PubChem (CID 142704928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).