14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene

C140H168N4O8 — CID 102333666

IUPAC14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene
SMILESC=CCCCCCCCCCOc1cc(COc2cc3cc(c2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2cc(OCc4cc(OCCCCCCCCCC=C)c(OCCCCCCCCCC=C)c(OCCCCCCCCCC=C)c4)cc(c2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc3cc2)cc(OCCCCCCCCCC=C)c1OCCCCCCCCCC=C
InChIInChI=1S/C140H168N4O8/c1-7-13-19-25-31-37-43-49-55-89-145-131-95-107(96-132(146-90-56-50-44-38-32-26-20-14-8-2)139(131)149-93-59-53-47-41-35-29-23-17-11-5)105-151-125-101-121-99-122(102-125)110-63-71-114(72-64-110)128-86-82-118-78-80-120-84-88-130(144-138(120)136(118)142-128)116-75-67-112(68-76-116)124-100-123(111-65-73-115(74-66-111)129-87-83-119-79-77-117-81-85-127(141-135(117)137(119)143-129)113-69-61-109(121)62-70-113)103-126(104-124)152-106-108-97-133(147-91-57-51-45-39-33-27-21-15-9-3)140(150-94-60-54-48-42-36-30-24-18-12-6)134(98-108)148-92-58-52-46-40-34-28-22-16-10-4/h7-12,61-88,95-104H,1-6,13-60,89-94,105-106H2
InChIKeyRYKYEZXOASMZKV-UHFFFAOYSA-N
MW2034.90 g/mol
LogP41.19
Rot. Bonds72

About 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene

14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene (PubChem CID 102333666) has the molecular formula C140H168N4O8 and a molecular weight of 2034.90 g/mol. Its IUPAC name is 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene.

Molecular Properties

Compound Name14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene
PubChem CID102333666
Molecular FormulaC140H168N4O8
Molecular Weight2034.90 g/mol
Exact Mass2033.29
IUPAC Name14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene
SMILESC=CCCCCCCCCCOc1cc(COc2cc3cc(c2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2cc(OCc4cc(OCCCCCCCCCC=C)c(OCCCCCCCCCC=C)c(OCCCCCCCCCC=C)c4)cc(c2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc3cc2)cc(OCCCCCCCCCC=C)c1OCCCCCCCCCC=C
InChIInChI=1S/C140H168N4O8/c1-7-13-19-25-31-37-43-49-55-89-145-131-95-107(96-132(146-90-56-50-44-38-32-26-20-14-8-2)139(131)149-93-59-53-47-41-35-29-23-17-11-5)105-151-125-101-121-99-122(102-125)110-63-71-114(72-64-110)128-86-82-118-78-80-120-84-88-130(144-138(120)136(118)142-128)116-75-67-112(68-76-116)124-100-123(111-65-73-115(74-66-111)129-87-83-119-79-77-117-81-85-127(141-135(117)137(119)143-129)113-69-61-109(121)62-70-113)103-126(104-124)152-106-108-97-133(147-91-57-51-45-39-33-27-21-15-9-3)140(150-94-60-54-48-42-36-30-24-18-12-6)134(98-108)148-92-58-52-46-40-34-28-22-16-10-4/h7-12,61-88,95-104H,1-6,13-60,89-94,105-106H2
InChIKeyRYKYEZXOASMZKV-UHFFFAOYSA-N
XLogP41.19
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds72
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002034.90
LogP ≤ 541.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene?
The IUPAC name of 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene (CID 102333666) is 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene.
What is the SMILES notation for 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene?
The canonical SMILES for 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene is C=CCCCCCCCCCOc1cc(COc2cc3cc(c2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2cc(OCc4cc(OCCCCCCCCCC=C)c(OCCCCCCCCCC=C)c(OCCCCCCCCCC=C)c4)cc(c2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc3cc2)cc(OCCCCCCCCCC=C)c1OCCCCCCCCCC=C.
What is the InChIKey of 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene?
The InChIKey is RYKYEZXOASMZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H168N4O8/c1-7-13-19-25-31-37-43-49-55-89-145-131-95-107(96-132(146-90-56-50-44-38-32-26-20-14-8-2)139(131)149-93-59-53-47-41-35-29-23-17-11-5)105-151-125-101-121-99-122(102-125)110-63-71-114(72-64-110)128-86-82-118-78-80-120-84-88-130(144-138(120)136(118)142-128)116-75-67-112(68-76-116)124-100-123(111-65-73-115(74-66-111)129-87-83-119-79-77-117-81-85-127(141-135(117)137(119)143-129)113-69-61-109(121)62-70-113)103-126(104-124)152-106-108-97-133(147-91-57-51-45-39-33-27-21-15-9-3)140(150-94-60-54-48-42-36-30-24-18-12-6)134(98-108)148-92-58-52-46-40-34-28-22-16-10-4/h7-12,61-88,95-104H,1-6,13-60,89-94,105-106H2.
What are the key properties of 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene?
14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene has a molecular weight of 2034.90 g/mol, XLogP of 41.19, 72 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 14,37-bis[[3,4,5-tris(undec-10-enoxy)phenyl]methoxy]-6,45,54,57-tetrazatridecacyclo[42.2.2.24,7.28,11.217,20.221,24.227,30.231,34.240,43.112,16.135,39.05,46.055,56]tetrahexaconta-1(46),2,4,6,8(62),9,11(61),12(60),13,15,17(59),18,20(58),21(57),22,24(56),25,27(55),28,30(54),31,33,35,37,39(51),40,42,44,47,49,52,63-dotriacontaene is sourced from PubChem (CID 102333666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).