49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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

C136H216O32P8 — CID 102327538

About 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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

49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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 102327538) has the molecular formula C136H216O32P8 and a molecular weight of 2610.98 g/mol. Its IUPAC name is 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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 Name: 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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: 102327538
• Molecular Formula: C136H216O32P8
• Molecular Weight: 2610.98 g/mol
• Exact Mass: 2609.32
• IUPAC Name: 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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
• SMILES: CCCCOc1c2cc(P(=O)(OC(C)C)OC(C)C)cc1Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)C2
• InChI: InChI=1S/C136H216O32P8/c1-41-49-57-145-129-105-65-107-75-122(170(138,155-91(13)14)156-92(15)16)77-109(130(107)146-58-50-42-2)67-111-79-124(172(140,159-95(21)22)160-96(23)24)81-113(132(111)148-60-52-44-4)69-115-83-126(174(142,163-99(29)30)164-100(31)32)85-117(134(115)150-62-54-46-6)71-119-87-128(176(144,167-103(37)38)168-104(39)40)88-120(136(119)152-64-56-48-8)72-118-86-127(175(143,165-101(33)34)166-102(35)36)84-116(135(118)151-63-55-47-7)70-114-82-125(173(141,161-97(25)26)162-98(27)28)80-112(133(114)149-61-53-45-5)68-110-78-123(171(139,157-93(17)18)158-94(19)20)76-108(131(110)147-59-51-43-3)66-106(129)74-121(73-105)169(137,153-89(9)10)154-90(11)12/h73-104H,41-72H2,1-40H3
• InChIKey: FANBZGUQKVNQNF-UHFFFAOYSA-N
• XLogP: 35.50
• TPSA: 358.08 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 72
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2610.98
LogP ≤ 5	35.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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 102327538) is 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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 CCCCOc1c2cc(P(=O)(OC(C)C)OC(C)C)cc1Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)Cc1cc(P(=O)(OC(C)C)OC(C)C)cc(c1OCCCC)C2.

What is the InChIKey of 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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 FANBZGUQKVNQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H216O32P8/c1-41-49-57-145-129-105-65-107-75-122(170(138,155-91(13)14)156-92(15)16)77-109(130(107)146-58-50-42-2)67-111-79-124(172(140,159-95(21)22)160-96(23)24)81-113(132(111)148-60-52-44-4)69-115-83-126(174(142,163-99(29)30)164-100(31)32)85-117(134(115)150-62-54-46-6)71-119-87-128(176(144,167-103(37)38)168-104(39)40)88-120(136(119)152-64-56-48-8)72-118-86-127(175(143,165-101(33)34)166-102(35)36)84-116(135(118)151-63-55-47-7)70-114-82-125(173(141,161-97(25)26)162-98(27)28)80-112(133(114)149-61-53-45-5)68-110-78-123(171(139,157-93(17)18)158-94(19)20)76-108(131(110)147-59-51-43-3)66-106(129)74-121(73-105)169(137,153-89(9)10)154-90(11)12/h73-104H,41-72H2,1-40H3.

What are the key properties of 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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?

49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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 2610.98 g/mol, XLogP of 35.50, 72 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 49,50,51,52,53,54,55,56-octabutoxy-5,11,17,23,29,35,41,47-octakis[di(propan-2-yloxy)phosphoryl]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 102327538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).