23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine

C176H288N16S8 — CID 173319990

IUPAC23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine
SMILESCCCCCCCCCCCCSC1C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C63)C3C(Nc6ccccc6)C(Nc6ccccc6)C(Nc6ccccc6)C(Nc6ccccc6)C53)C3C(Nc5ccccc5)C(Nc5ccccc5)C(Nc5ccccc5)C(Nc5ccccc5)C43)C2C1SCCCCCCCCCCCC
InChIInChI=1S/C176H288N16S8/c1-9-17-25-33-41-49-57-65-73-105-129-193-161-149-151(163(195-131-107-75-67-59-51-43-35-27-19-11-3)167(199-135-111-79-71-63-55-47-39-31-23-15-7)165(161)197-133-109-77-69-61-53-45-37-29-21-13-5)175-190-173(149)188-171-147-145(153(177-137-113-89-81-90-114-137)157(181-141-121-97-85-98-122-141)159(183-143-125-101-87-102-126-143)155(147)179-139-117-93-83-94-118-139)169(186-171)185-170-146-148(156(180-140-119-95-84-96-120-140)160(184-144-127-103-88-104-128-144)158(182-142-123-99-86-100-124-142)154(146)178-138-115-91-82-92-116-138)172(187-170)189-174-150-152(176(191-174)192-175)164(196-132-108-76-68-60-52-44-36-28-20-12-4)168(200-136-112-80-72-64-56-48-40-32-24-16-8)166(198-134-110-78-70-62-54-46-38-30-22-14-6)162(150)194-130-106-74-66-58-50-42-34-26-18-10-2/h81-104,113-128,145-192H,9-80,105-112,129-136H2,1-8H3
InChIKeyJFXVQWDVHQDKKX-UHFFFAOYSA-N
MW2884.89 g/mol
LogP48.39
Rot. Bonds112

About 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine

23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine (PubChem CID 173319990) has the molecular formula C176H288N16S8 and a molecular weight of 2884.89 g/mol. Its IUPAC name is 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine.

Molecular Properties

Compound Name23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine
PubChem CID173319990
Molecular FormulaC176H288N16S8
Molecular Weight2884.89 g/mol
Exact Mass2882.08
IUPAC Name23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine
SMILESCCCCCCCCCCCCSC1C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C63)C3C(Nc6ccccc6)C(Nc6ccccc6)C(Nc6ccccc6)C(Nc6ccccc6)C53)C3C(Nc5ccccc5)C(Nc5ccccc5)C(Nc5ccccc5)C(Nc5ccccc5)C43)C2C1SCCCCCCCCCCCC
InChIInChI=1S/C176H288N16S8/c1-9-17-25-33-41-49-57-65-73-105-129-193-161-149-151(163(195-131-107-75-67-59-51-43-35-27-19-11-3)167(199-135-111-79-71-63-55-47-39-31-23-15-7)165(161)197-133-109-77-69-61-53-45-37-29-21-13-5)175-190-173(149)188-171-147-145(153(177-137-113-89-81-90-114-137)157(181-141-121-97-85-98-122-141)159(183-143-125-101-87-102-126-143)155(147)179-139-117-93-83-94-118-139)169(186-171)185-170-146-148(156(180-140-119-95-84-96-120-140)160(184-144-127-103-88-104-128-144)158(182-142-123-99-86-100-124-142)154(146)178-138-115-91-82-92-116-138)172(187-170)189-174-150-152(176(191-174)192-175)164(196-132-108-76-68-60-52-44-36-28-20-12-4)168(200-136-112-80-72-64-56-48-40-32-24-16-8)166(198-134-110-78-70-62-54-46-38-30-22-14-6)162(150)194-130-106-74-66-58-50-42-34-26-18-10-2/h81-104,113-128,145-192H,9-80,105-112,129-136H2,1-8H3
InChIKeyJFXVQWDVHQDKKX-UHFFFAOYSA-N
XLogP48.39
TPSA192.48 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds112
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002884.89
LogP ≤ 548.39
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine with MolForge

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Related Compounds

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S-heptyl N-phenylcarbamothioate
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N-undecan-3-ylaniline
CID 171755615
N-octyl-N'-phenylethane-1,2-diamine
CID 115568749
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CID 73263515

Frequently Asked Questions

What is the IUPAC name of 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine?
The IUPAC name of 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine (CID 173319990) is 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine.
What is the SMILES notation for 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine?
The canonical SMILES for 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine is CCCCCCCCCCCCSC1C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)C63)C3C(Nc6ccccc6)C(Nc6ccccc6)C(Nc6ccccc6)C(Nc6ccccc6)C53)C3C(Nc5ccccc5)C(Nc5ccccc5)C(Nc5ccccc5)C(Nc5ccccc5)C43)C2C1SCCCCCCCCCCCC.
What is the InChIKey of 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine?
The InChIKey is JFXVQWDVHQDKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C176H288N16S8/c1-9-17-25-33-41-49-57-65-73-105-129-193-161-149-151(163(195-131-107-75-67-59-51-43-35-27-19-11-3)167(199-135-111-79-71-63-55-47-39-31-23-15-7)165(161)197-133-109-77-69-61-53-45-37-29-21-13-5)175-190-173(149)188-171-147-145(153(177-137-113-89-81-90-114-137)157(181-141-121-97-85-98-122-141)159(183-143-125-101-87-102-126-143)155(147)179-139-117-93-83-94-118-139)169(186-171)185-170-146-148(156(180-140-119-95-84-96-120-140)160(184-144-127-103-88-104-128-144)158(182-142-123-99-86-100-124-142)154(146)178-138-115-91-82-92-116-138)172(187-170)189-174-150-152(176(191-174)192-175)164(196-132-108-76-68-60-52-44-36-28-20-12-4)168(200-136-112-80-72-64-56-48-40-32-24-16-8)166(198-134-110-78-70-62-54-46-38-30-22-14-6)162(150)194-130-106-74-66-58-50-42-34-26-18-10-2/h81-104,113-128,145-192H,9-80,105-112,129-136H2,1-8H3.
What are the key properties of 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine?
23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine has a molecular weight of 2884.89 g/mol, XLogP of 48.39, 112 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 23,24,25,26,32,33,34,35-octakis(dodecylsulfanyl)-5-N,6-N,7-N,8-N,14-N,15-N,16-N,17-N-octakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,8,14,15,16,17-octamine is sourced from PubChem (CID 173319990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).