tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate

C159H246N6O15S3 — CID 132609413

IUPACtris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate

SMILESCCCCCCCCCCCCOc1cc(-c2nnc(-c3ccc(OC(=O)c4cc(C(=O)Oc5ccc(-c6nnc(-c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)s6)cc5)cc(C(=O)Oc5ccc(-c6nnc(-c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)s6)cc5)c4)cc3)s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC

InChIInChI=1S/C159H246N6O15S3/c1-10-19-28-37-46-55-64-73-82-91-112-169-142-124-133(125-143(170-113-92-83-74-65-56-47-38-29-20-11-2)148(142)175-118-97-88-79-70-61-52-43-34-25-16-7)154-163-160-151(181-154)130-100-106-139(107-101-130)178-157(166)136-121-137(158(167)179-140-108-102-131(103-109-140)152-161-164-155(182-152)134-126-144(171-114-93-84-75-66-57-48-39-30-21-12-3)149(176-119-98-89-80-71-62-53-44-35-26-17-8)145(127-134)172-115-94-85-76-67-58-49-40-31-22-13-4)123-138(122-136)159(168)180-141-110-104-132(105-111-141)153-162-165-156(183-153)135-128-146(173-116-95-86-77-68-59-50-41-32-23-14-5)150(177-120-99-90-81-72-63-54-45-36-27-18-9)147(129-135)174-117-96-87-78-69-60-51-42-33-24-15-6/h100-111,121-129H,10-99,112-120H2,1-9H3

InChIKeyXMUCIHNMYISOQO-UHFFFAOYSA-N

MW2577.94 g/mol

LogP50.60

Rot. Bonds120

About tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate

tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate (PubChem CID 132609413) has the molecular formula C159H246N6O15S3 and a molecular weight of 2577.94 g/mol. Its IUPAC name is tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name	tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
PubChem CID	132609413
Molecular Formula	C159H246N6O15S3
Molecular Weight	2577.94 g/mol
Exact Mass	2575.78
IUPAC Name	tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
SMILES	CCCCCCCCCCCCOc1cc(-c2nnc(-c3ccc(OC(=O)c4cc(C(=O)Oc5ccc(-c6nnc(-c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)s6)cc5)cc(C(=O)Oc5ccc(-c6nnc(-c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)s6)cc5)c4)cc3)s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChI	InChI=1S/C159H246N6O15S3/c1-10-19-28-37-46-55-64-73-82-91-112-169-142-124-133(125-143(170-113-92-83-74-65-56-47-38-29-20-11-2)148(142)175-118-97-88-79-70-61-52-43-34-25-16-7)154-163-160-151(181-154)130-100-106-139(107-101-130)178-157(166)136-121-137(158(167)179-140-108-102-131(103-109-140)152-161-164-155(182-152)134-126-144(171-114-93-84-75-66-57-48-39-30-21-12-3)149(176-119-98-89-80-71-62-53-44-35-26-17-8)145(127-134)172-115-94-85-76-67-58-49-40-31-22-13-4)123-138(122-136)159(168)180-141-110-104-132(105-111-141)153-162-165-156(183-153)135-128-146(173-116-95-86-77-68-59-50-41-32-23-14-5)150(177-120-99-90-81-72-63-54-45-36-27-18-9)147(129-135)174-117-96-87-78-69-60-51-42-33-24-15-6/h100-111,121-129H,10-99,112-120H2,1-9H3
InChIKey	XMUCIHNMYISOQO-UHFFFAOYSA-N
XLogP	50.60
TPSA	239.31 Å²
H-Bond Donors
H-Bond Acceptors	24
Rotatable Bonds	120
Heavy Atoms	183
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2577.94
LogP ≤ 5	50.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate?

The IUPAC name of tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate (CID 132609413) is tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate.

What is the SMILES notation for tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate?

The canonical SMILES for tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate is CCCCCCCCCCCCOc1cc(-c2nnc(-c3ccc(OC(=O)c4cc(C(=O)Oc5ccc(-c6nnc(-c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)s6)cc5)cc(C(=O)Oc5ccc(-c6nnc(-c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)s6)cc5)c4)cc3)s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.

What is the InChIKey of tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate?

The InChIKey is XMUCIHNMYISOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C159H246N6O15S3/c1-10-19-28-37-46-55-64-73-82-91-112-169-142-124-133(125-143(170-113-92-83-74-65-56-47-38-29-20-11-2)148(142)175-118-97-88-79-70-61-52-43-34-25-16-7)154-163-160-151(181-154)130-100-106-139(107-101-130)178-157(166)136-121-137(158(167)179-140-108-102-131(103-109-140)152-161-164-155(182-152)134-126-144(171-114-93-84-75-66-57-48-39-30-21-12-3)149(176-119-98-89-80-71-62-53-44-35-26-17-8)145(127-134)172-115-94-85-76-67-58-49-40-31-22-13-4)123-138(122-136)159(168)180-141-110-104-132(105-111-141)153-162-165-156(183-153)135-128-146(173-116-95-86-77-68-59-50-41-32-23-14-5)150(177-120-99-90-81-72-63-54-45-36-27-18-9)147(129-135)174-117-96-87-78-69-60-51-42-33-24-15-6/h100-111,121-129H,10-99,112-120H2,1-9H3.

What are the key properties of tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate?

tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate has a molecular weight of 2577.94 g/mol, XLogP of 50.60, 120 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 132609413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).