2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine

C141H255N3O30S3 — CID 58609275

IUPAC2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine
SMILESCCCCCCCCCCCCOCCOCCOCCOCCOc1ccc(Sc2nc(Sc3ccc(OCCOCCOCCOCCOCCCCCCCCCCCC)c(OCCOCCOCCOCCOCCCCCCCCCCCC)c3)nc(Sc3ccc(OCCOCCOCCOCCOCCCCCCCCCCCC)c(OCCOCCOCCOCCOCCCCCCCCCCCC)c3)n2)cc1OCCOCCOCCOCCOCCCCCCCCCCCC
InChIInChI=1S/C141H255N3O30S3/c1-7-13-19-25-31-37-43-49-55-61-73-145-79-85-151-91-97-157-103-109-163-115-121-169-133-70-67-130(127-136(133)172-124-118-166-112-106-160-100-94-154-88-82-148-76-64-58-52-46-40-34-28-22-16-10-4)175-139-142-140(176-131-68-71-134(170-122-116-164-110-104-158-98-92-152-86-80-146-74-62-56-50-44-38-32-26-20-14-8-2)137(128-131)173-125-119-167-113-107-161-101-95-155-89-83-149-77-65-59-53-47-41-35-29-23-17-11-5)144-141(143-139)177-132-69-72-135(171-123-117-165-111-105-159-99-93-153-87-81-147-75-63-57-51-45-39-33-27-21-15-9-3)138(129-132)174-126-120-168-114-108-162-102-96-156-90-84-150-78-66-60-54-48-42-36-30-24-18-12-6/h67-72,127-129H,7-66,73-126H2,1-6H3
InChIKeyZYEXLEXMMSDOHP-UHFFFAOYSA-N
MW2568.78 g/mol
LogP32.52
Rot. Bonds150

About 2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine

2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine (PubChem CID 58609275) has the molecular formula C141H255N3O30S3 and a molecular weight of 2568.78 g/mol. Its IUPAC name is 2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine
PubChem CID58609275
Molecular FormulaC141H255N3O30S3
Molecular Weight2568.78 g/mol
Exact Mass2566.77
IUPAC Name2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine
SMILESCCCCCCCCCCCCOCCOCCOCCOCCOc1ccc(Sc2nc(Sc3ccc(OCCOCCOCCOCCOCCCCCCCCCCCC)c(OCCOCCOCCOCCOCCCCCCCCCCCC)c3)nc(Sc3ccc(OCCOCCOCCOCCOCCCCCCCCCCCC)c(OCCOCCOCCOCCOCCCCCCCCCCCC)c3)n2)cc1OCCOCCOCCOCCOCCCCCCCCCCCC
InChIInChI=1S/C141H255N3O30S3/c1-7-13-19-25-31-37-43-49-55-61-73-145-79-85-151-91-97-157-103-109-163-115-121-169-133-70-67-130(127-136(133)172-124-118-166-112-106-160-100-94-154-88-82-148-76-64-58-52-46-40-34-28-22-16-10-4)175-139-142-140(176-131-68-71-134(170-122-116-164-110-104-158-98-92-152-86-80-146-74-62-56-50-44-38-32-26-20-14-8-2)137(128-131)173-125-119-167-113-107-161-101-95-155-89-83-149-77-65-59-53-47-41-35-29-23-17-11-5)144-141(143-139)177-132-69-72-135(171-123-117-165-111-105-159-99-93-153-87-81-147-75-63-57-51-45-39-33-27-21-15-9-3)138(129-132)174-126-120-168-114-108-162-102-96-156-90-84-150-78-66-60-54-48-42-36-30-24-18-12-6/h67-72,127-129H,7-66,73-126H2,1-6H3
InChIKeyZYEXLEXMMSDOHP-UHFFFAOYSA-N
XLogP32.52
TPSA315.57 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds150
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002568.78
LogP ≤ 532.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine (CID 58609275) is 2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine is CCCCCCCCCCCCOCCOCCOCCOCCOc1ccc(Sc2nc(Sc3ccc(OCCOCCOCCOCCOCCCCCCCCCCCC)c(OCCOCCOCCOCCOCCCCCCCCCCCC)c3)nc(Sc3ccc(OCCOCCOCCOCCOCCCCCCCCCCCC)c(OCCOCCOCCOCCOCCCCCCCCCCCC)c3)n2)cc1OCCOCCOCCOCCOCCCCCCCCCCCC.
What is the InChIKey of 2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine?
The InChIKey is ZYEXLEXMMSDOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C141H255N3O30S3/c1-7-13-19-25-31-37-43-49-55-61-73-145-79-85-151-91-97-157-103-109-163-115-121-169-133-70-67-130(127-136(133)172-124-118-166-112-106-160-100-94-154-88-82-148-76-64-58-52-46-40-34-28-22-16-10-4)175-139-142-140(176-131-68-71-134(170-122-116-164-110-104-158-98-92-152-86-80-146-74-62-56-50-44-38-32-26-20-14-8-2)137(128-131)173-125-119-167-113-107-161-101-95-155-89-83-149-77-65-59-53-47-41-35-29-23-17-11-5)144-141(143-139)177-132-69-72-135(171-123-117-165-111-105-159-99-93-153-87-81-147-75-63-57-51-45-39-33-27-21-15-9-3)138(129-132)174-126-120-168-114-108-162-102-96-156-90-84-150-78-66-60-54-48-42-36-30-24-18-12-6/h67-72,127-129H,7-66,73-126H2,1-6H3.
What are the key properties of 2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine?
2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine has a molecular weight of 2568.78 g/mol, XLogP of 32.52, 150 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[[3,4-bis[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanyl]-1,3,5-triazine is sourced from PubChem (CID 58609275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).