4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene

C204H324N4O12S4 — CID 177413042

IUPAC4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene
SMILESCCCCCCCCCCCCOc1cc(-c2ccc(-c3nc4c(s3)-c3nc(-c5ccc(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)sc3-c3nc(-c5ccc(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)sc3-c3nc(-c5ccc(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)sc3-4)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C204H324N4O12S4/c1-13-25-37-49-61-73-85-97-109-121-149-209-181-161-177(162-182(210-150-122-110-98-86-74-62-50-38-26-14-2)193(181)217-157-129-117-105-93-81-69-57-45-33-21-9)169-133-141-173(142-134-169)201-205-189-197(221-201)190-199(223-202(206-190)174-143-135-170(136-144-174)178-163-183(211-151-123-111-99-87-75-63-51-39-27-15-3)194(218-158-130-118-106-94-82-70-58-46-34-22-10)184(164-178)212-152-124-112-100-88-76-64-52-40-28-16-4)192-200(224-204(208-192)176-147-139-172(140-148-176)180-167-187(215-155-127-115-103-91-79-67-55-43-31-19-7)196(220-160-132-120-108-96-84-72-60-48-36-24-12)188(168-180)216-156-128-116-104-92-80-68-56-44-32-20-8)191-198(189)222-203(207-191)175-145-137-171(138-146-175)179-165-185(213-153-125-113-101-89-77-65-53-41-29-17-5)195(219-159-131-119-107-95-83-71-59-47-35-23-11)186(166-179)214-154-126-114-102-90-78-66-54-42-30-18-6/h133-148,161-168H,13-132,149-160H2,1-12H3/b197-190-,198-189-,199-192-,200-191-
InChIKeyTUMXEBSALHYUEC-ZUYROBOASA-N
MW3153.12 g/mol
LogP69.43
Rot. Bonds152

About 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene

4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene (PubChem CID 177413042) has the molecular formula C204H324N4O12S4 and a molecular weight of 3153.12 g/mol. Its IUPAC name is 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene.

Molecular Properties

Compound Name4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene
PubChem CID177413042
Molecular FormulaC204H324N4O12S4
Molecular Weight3153.12 g/mol
Exact Mass3150.37
IUPAC Name4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene
SMILESCCCCCCCCCCCCOc1cc(-c2ccc(-c3nc4c(s3)-c3nc(-c5ccc(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)sc3-c3nc(-c5ccc(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)sc3-c3nc(-c5ccc(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)sc3-4)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C204H324N4O12S4/c1-13-25-37-49-61-73-85-97-109-121-149-209-181-161-177(162-182(210-150-122-110-98-86-74-62-50-38-26-14-2)193(181)217-157-129-117-105-93-81-69-57-45-33-21-9)169-133-141-173(142-134-169)201-205-189-197(221-201)190-199(223-202(206-190)174-143-135-170(136-144-174)178-163-183(211-151-123-111-99-87-75-63-51-39-27-15-3)194(218-158-130-118-106-94-82-70-58-46-34-22-10)184(164-178)212-152-124-112-100-88-76-64-52-40-28-16-4)192-200(224-204(208-192)176-147-139-172(140-148-176)180-167-187(215-155-127-115-103-91-79-67-55-43-31-19-7)196(220-160-132-120-108-96-84-72-60-48-36-24-12)188(168-180)216-156-128-116-104-92-80-68-56-44-32-20-8)191-198(189)222-203(207-191)175-145-137-171(138-146-175)179-165-185(213-153-125-113-101-89-77-65-53-41-29-17-5)195(219-159-131-119-107-95-83-71-59-47-35-23-11)186(166-179)214-154-126-114-102-90-78-66-54-42-30-18-6/h133-148,161-168H,13-132,149-160H2,1-12H3/b197-190-,198-189-,199-192-,200-191-
InChIKeyTUMXEBSALHYUEC-ZUYROBOASA-N
XLogP69.43
TPSA162.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds152
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003153.12
LogP ≤ 569.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene with MolForge

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Related Compounds

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CID 102332700
5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
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CID 132515621
tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413
2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
CID 102393949
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070

Frequently Asked Questions

What is the IUPAC name of 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene?
The IUPAC name of 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene (CID 177413042) is 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene.
What is the SMILES notation for 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene?
The canonical SMILES for 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene is CCCCCCCCCCCCOc1cc(-c2ccc(-c3nc4c(s3)-c3nc(-c5ccc(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)sc3-c3nc(-c5ccc(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)sc3-c3nc(-c5ccc(-c6cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c6)cc5)sc3-4)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene?
The InChIKey is TUMXEBSALHYUEC-ZUYROBOASA-N. The full InChI is InChI=1S/C204H324N4O12S4/c1-13-25-37-49-61-73-85-97-109-121-149-209-181-161-177(162-182(210-150-122-110-98-86-74-62-50-38-26-14-2)193(181)217-157-129-117-105-93-81-69-57-45-33-21-9)169-133-141-173(142-134-169)201-205-189-197(221-201)190-199(223-202(206-190)174-143-135-170(136-144-174)178-163-183(211-151-123-111-99-87-75-63-51-39-27-15-3)194(218-158-130-118-106-94-82-70-58-46-34-22-10)184(164-178)212-152-124-112-100-88-76-64-52-40-28-16-4)192-200(224-204(208-192)176-147-139-172(140-148-176)180-167-187(215-155-127-115-103-91-79-67-55-43-31-19-7)196(220-160-132-120-108-96-84-72-60-48-36-24-12)188(168-180)216-156-128-116-104-92-80-68-56-44-32-20-8)191-198(189)222-203(207-191)175-145-137-171(138-146-175)179-165-185(213-153-125-113-101-89-77-65-53-41-29-17-5)195(219-159-131-119-107-95-83-71-59-47-35-23-11)186(166-179)214-154-126-114-102-90-78-66-54-42-30-18-6/h133-148,161-168H,13-132,149-160H2,1-12H3/b197-190-,198-189-,199-192-,200-191-.
What are the key properties of 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene?
4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene has a molecular weight of 3153.12 g/mol, XLogP of 69.43, 152 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene is sourced from PubChem (CID 177413042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).