5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene

C136H112O16 — CID 171366235

IUPAC5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
SMILESC#CCOc1c2cc(OCc3ccccc3)cc1Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)C2
InChIInChI=1S/C136H112O16/c1-9-57-137-129-105-65-107-75-122(146-90-98-43-27-18-28-44-98)77-109(130(107)138-58-10-2)67-111-79-124(148-92-100-47-31-20-32-48-100)81-113(132(111)140-60-12-4)69-115-83-126(150-94-102-51-35-22-36-52-102)85-117(134(115)142-62-14-6)71-119-87-128(152-96-104-55-39-24-40-56-104)88-120(136(119)144-64-16-8)72-118-86-127(151-95-103-53-37-23-38-54-103)84-116(135(118)143-63-15-7)70-114-82-125(149-93-101-49-33-21-34-50-101)80-112(133(114)141-61-13-5)68-110-78-123(147-91-99-45-29-19-30-46-99)76-108(131(110)139-59-11-3)66-106(129)74-121(73-105)145-89-97-41-25-17-26-42-97/h1-8,17-56,73-88H,57-72,89-96H2
InChIKeyWZVIJHWNHOALAS-UHFFFAOYSA-N
MW2002.38 g/mol
LogP25.45
Rot. Bonds40

About 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene

5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene (PubChem CID 171366235) has the molecular formula C136H112O16 and a molecular weight of 2002.38 g/mol. Its IUPAC name is 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene.

Molecular Properties

Compound Name5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
PubChem CID171366235
Molecular FormulaC136H112O16
Molecular Weight2002.38 g/mol
Exact Mass2000.80
IUPAC Name5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
SMILESC#CCOc1c2cc(OCc3ccccc3)cc1Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)C2
InChIInChI=1S/C136H112O16/c1-9-57-137-129-105-65-107-75-122(146-90-98-43-27-18-28-44-98)77-109(130(107)138-58-10-2)67-111-79-124(148-92-100-47-31-20-32-48-100)81-113(132(111)140-60-12-4)69-115-83-126(150-94-102-51-35-22-36-52-102)85-117(134(115)142-62-14-6)71-119-87-128(152-96-104-55-39-24-40-56-104)88-120(136(119)144-64-16-8)72-118-86-127(151-95-103-53-37-23-38-54-103)84-116(135(118)143-63-15-7)70-114-82-125(149-93-101-49-33-21-34-50-101)80-112(133(114)141-61-13-5)68-110-78-123(147-91-99-45-29-19-30-46-99)76-108(131(110)139-59-11-3)66-106(129)74-121(73-105)145-89-97-41-25-17-26-42-97/h1-8,17-56,73-88H,57-72,89-96H2
InChIKeyWZVIJHWNHOALAS-UHFFFAOYSA-N
XLogP25.45
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002002.38
LogP ≤ 525.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene with MolForge

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Related Compounds

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5,11,17,23-tetratert-butyl-27,28-bis(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol
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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?
The IUPAC name of 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene (CID 171366235) is 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene.
What is the SMILES notation for 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?
The canonical SMILES for 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene is C#CCOc1c2cc(OCc3ccccc3)cc1Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)Cc1cc(OCc3ccccc3)cc(c1OCC#C)C2.
What is the InChIKey of 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?
The InChIKey is WZVIJHWNHOALAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H112O16/c1-9-57-137-129-105-65-107-75-122(146-90-98-43-27-18-28-44-98)77-109(130(107)138-58-10-2)67-111-79-124(148-92-100-47-31-20-32-48-100)81-113(132(111)140-60-12-4)69-115-83-126(150-94-102-51-35-22-36-52-102)85-117(134(115)142-62-14-6)71-119-87-128(152-96-104-55-39-24-40-56-104)88-120(136(119)144-64-16-8)72-118-86-127(151-95-103-53-37-23-38-54-103)84-116(135(118)143-63-15-7)70-114-82-125(149-93-101-49-33-21-34-50-101)80-112(133(114)141-61-13-5)68-110-78-123(147-91-99-45-29-19-30-46-99)76-108(131(110)139-59-11-3)66-106(129)74-121(73-105)145-89-97-41-25-17-26-42-97/h1-8,17-56,73-88H,57-72,89-96H2.
What are the key properties of 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?
5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene has a molecular weight of 2002.38 g/mol, XLogP of 25.45, 40 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29,35,41,47-octakis(phenylmethoxy)-49,50,51,52,53,54,55,56-octakis(prop-2-ynoxy)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene is sourced from PubChem (CID 171366235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).