8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone

C132H144O20 — CID 53343271

IUPAC8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone
SMILESCC1=C2C(=O)OCCOCCOc3ccc(cc3)OCCOCCOC(=O)C3C(=C(C)OC3(c3ccccc3)c3ccccc3)CCCCCc3ccc(cc3)CCCCCC3=C(C)OC(c4ccccc4)(c4ccccc4)C3C(=O)OCCOCCOc3ccc(cc3)OCCOCCOC(=O)C3=C(C)OC(c4ccccc4)(c4ccccc4)C3CCCCCc3ccc(cc3)CCCCCC2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C132H144O20/c1-97-117-61-37-5-17-41-101-65-67-102(68-66-101)42-18-6-38-62-118-98(2)150-132(111-57-33-15-34-58-111,112-59-35-16-36-60-112)124(118)128(136)148-96-88-140-84-92-144-116-79-75-114(76-80-116)142-90-82-138-86-94-146-126(134)122-100(4)152-130(107-49-25-11-26-50-107,108-51-27-12-28-52-108)120(122)64-40-8-20-44-104-71-69-103(70-72-104)43-19-7-39-63-119-121(99(3)151-129(119,105-45-21-9-22-46-105)106-47-23-10-24-48-106)125(133)145-93-85-137-81-89-141-113-73-77-115(78-74-113)143-91-83-139-87-95-147-127(135)123(117)131(149-97,109-53-29-13-30-54-109)110-55-31-14-32-56-110/h9-16,21-36,45-60,65-80,119-120,123-124H,5-8,17-20,37-44,61-64,81-96H2,1-4H3
InChIKeyXZKSXYFJQIYFOK-UHFFFAOYSA-N
MW2050.58 g/mol
LogP26.42
Rot. Bonds8

About 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone

8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone (PubChem CID 53343271) has the molecular formula C132H144O20 and a molecular weight of 2050.58 g/mol. Its IUPAC name is 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone.

Molecular Properties

Compound Name8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone
PubChem CID53343271
Molecular FormulaC132H144O20
Molecular Weight2050.58 g/mol
Exact Mass2049.03
IUPAC Name8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone
SMILESCC1=C2C(=O)OCCOCCOc3ccc(cc3)OCCOCCOC(=O)C3C(=C(C)OC3(c3ccccc3)c3ccccc3)CCCCCc3ccc(cc3)CCCCCC3=C(C)OC(c4ccccc4)(c4ccccc4)C3C(=O)OCCOCCOc3ccc(cc3)OCCOCCOC(=O)C3=C(C)OC(c4ccccc4)(c4ccccc4)C3CCCCCc3ccc(cc3)CCCCCC2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C132H144O20/c1-97-117-61-37-5-17-41-101-65-67-102(68-66-101)42-18-6-38-62-118-98(2)150-132(111-57-33-15-34-58-111,112-59-35-16-36-60-112)124(118)128(136)148-96-88-140-84-92-144-116-79-75-114(76-80-116)142-90-82-138-86-94-146-126(134)122-100(4)152-130(107-49-25-11-26-50-107,108-51-27-12-28-52-108)120(122)64-40-8-20-44-104-71-69-103(70-72-104)43-19-7-39-63-119-121(99(3)151-129(119,105-45-21-9-22-46-105)106-47-23-10-24-48-106)125(133)145-93-85-137-81-89-141-113-73-77-115(78-74-113)143-91-83-139-87-95-147-127(135)123(117)131(149-97,109-53-29-13-30-54-109)110-55-31-14-32-56-110/h9-16,21-36,45-60,65-80,119-120,123-124H,5-8,17-20,37-44,61-64,81-96H2,1-4H3
InChIKeyXZKSXYFJQIYFOK-UHFFFAOYSA-N
XLogP26.42
TPSA215.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002050.58
LogP ≤ 526.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone?
The IUPAC name of 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone (CID 53343271) is 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone.
What is the SMILES notation for 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone?
The canonical SMILES for 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone is CC1=C2C(=O)OCCOCCOc3ccc(cc3)OCCOCCOC(=O)C3C(=C(C)OC3(c3ccccc3)c3ccccc3)CCCCCc3ccc(cc3)CCCCCC3=C(C)OC(c4ccccc4)(c4ccccc4)C3C(=O)OCCOCCOc3ccc(cc3)OCCOCCOC(=O)C3=C(C)OC(c4ccccc4)(c4ccccc4)C3CCCCCc3ccc(cc3)CCCCCC2C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone?
The InChIKey is XZKSXYFJQIYFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H144O20/c1-97-117-61-37-5-17-41-101-65-67-102(68-66-101)42-18-6-38-62-118-98(2)150-132(111-57-33-15-34-58-111,112-59-35-16-36-60-112)124(118)128(136)148-96-88-140-84-92-144-116-79-75-114(76-80-116)142-90-82-138-86-94-146-126(134)122-100(4)152-130(107-49-25-11-26-50-107,108-51-27-12-28-52-108)120(122)64-40-8-20-44-104-71-69-103(70-72-104)43-19-7-39-63-119-121(99(3)151-129(119,105-45-21-9-22-46-105)106-47-23-10-24-48-106)125(133)145-93-85-137-81-89-141-113-73-77-115(78-74-113)143-91-83-139-87-95-147-127(135)123(117)131(149-97,109-53-29-13-30-54-109)110-55-31-14-32-56-110/h9-16,21-36,45-60,65-80,119-120,123-124H,5-8,17-20,37-44,61-64,81-96H2,1-4H3.
What are the key properties of 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone?
8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone has a molecular weight of 2050.58 g/mol, XLogP of 26.42, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8,33,54,79-tetramethyl-10,10,35,35,52,52,77,77-octakis-phenyl-9,13,16,19,24,27,30,34,53,57,60,63,68,71,74,78-hexadecaoxanonacyclo[84.2.2.220,23.242,45.264,67.07,11.032,36.051,55.076,80]hexanonaconta-1(89),7,20,22,32,42,44,54,64(92),65,67(91),79,86(90),87,93,95-hexadecaene-12,31,56,75-tetrone is sourced from PubChem (CID 53343271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).