6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate

C133H154F6N2O20 — CID 102322241

IUPAC6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(OCCOCCOCCOc4cc(C(=O)OCc5cc6cc(c5)OCCOCCOc5ccc(cc5)-c5ccc7ccc8ccc(nc8c7n5)-c5ccc(cc5)OCCOCCO6)cc(OCCOCCOCCOc5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)c(F)c5F)c4OCCOCCOCCOc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)c(F)c4F)c(F)c3F)cc2)CC1
InChIInChI=1S/C133H154F6N2O20/c1-4-7-10-13-92-16-22-96(23-17-92)99-28-34-102(35-29-99)114-52-57-119(127(137)124(114)134)155-80-70-143-60-62-146-73-83-158-122-88-109(133(142)161-91-95-86-112-90-113(87-95)154-79-69-150-67-77-152-111-50-44-106(45-51-111)118-56-47-108-41-40-107-46-55-117(140-130(107)131(108)141-118)105-42-48-110(49-43-105)151-76-66-149-68-78-153-112)89-123(159-84-74-147-63-61-144-71-81-156-120-58-53-115(125(135)128(120)138)103-36-30-100(31-37-103)97-24-18-93(19-25-97)14-11-8-5-2)132(122)160-85-75-148-65-64-145-72-82-157-121-59-54-116(126(136)129(121)139)104-38-32-101(33-39-104)98-26-20-94(21-27-98)15-12-9-6-3/h28-59,86-90,92-94,96-98H,4-27,60-85,91H2,1-3H3
InChIKeyNTFJVQSBNIISSQ-UHFFFAOYSA-N
MW2214.68 g/mol
LogP30.61
Rot. Bonds54

About 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate

6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 102322241) has the molecular formula C133H154F6N2O20 and a molecular weight of 2214.68 g/mol. Its IUPAC name is 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Name6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate
PubChem CID102322241
Molecular FormulaC133H154F6N2O20
Molecular Weight2214.68 g/mol
Exact Mass2213.10
IUPAC Name6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(OCCOCCOCCOc4cc(C(=O)OCc5cc6cc(c5)OCCOCCOc5ccc(cc5)-c5ccc7ccc8ccc(nc8c7n5)-c5ccc(cc5)OCCOCCO6)cc(OCCOCCOCCOc5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)c(F)c5F)c4OCCOCCOCCOc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)c(F)c4F)c(F)c3F)cc2)CC1
InChIInChI=1S/C133H154F6N2O20/c1-4-7-10-13-92-16-22-96(23-17-92)99-28-34-102(35-29-99)114-52-57-119(127(137)124(114)134)155-80-70-143-60-62-146-73-83-158-122-88-109(133(142)161-91-95-86-112-90-113(87-95)154-79-69-150-67-77-152-111-50-44-106(45-51-111)118-56-47-108-41-40-107-46-55-117(140-130(107)131(108)141-118)105-42-48-110(49-43-105)151-76-66-149-68-78-153-112)89-123(159-84-74-147-63-61-144-71-81-156-120-58-53-115(125(135)128(120)138)103-36-30-100(31-37-103)97-24-18-93(19-25-97)14-11-8-5-2)132(122)160-85-75-148-65-64-145-72-82-157-121-59-54-116(126(136)129(121)139)104-38-32-101(33-39-104)98-26-20-94(21-27-98)15-12-9-6-3/h28-59,86-90,92-94,96-98H,4-27,60-85,91H2,1-3H3
InChIKeyNTFJVQSBNIISSQ-UHFFFAOYSA-N
XLogP30.61
TPSA218.22 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds54
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002214.68
LogP ≤ 530.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate with MolForge

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Related Compounds

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CID 1211563
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CID 156132105
[4-[6-(2-Methylprop-2-enoyloxy)hexoxy]phenyl] 4-[[7-[[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenoxy]carbonylcyclohexyl]methoxy]-11-[3-[2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]ethoxy]phenyl]phenanthro[10,9-b]quinoxalin-2-yl]oxymethyl]cyclohexane-1-carboxylate
CID 156132107
[4-[6-(2-Methylprop-2-enoyloxy)-2-(trifluoromethyl)hexoxy]phenyl] 4-[[11-[3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenyl]-7-[[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenoxy]carbonylcyclohexyl]methoxy]phenanthro[10,9-b]quinoxalin-2-yl]oxymethyl]cyclohexane-1-carboxylate
CID 156133243
[4-[6-(2-Methylpropanoyloxy)-2-(trifluoromethyl)hexoxy]phenyl] 4-[[11-[3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]phenyl]-7-[[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenoxy]carbonylcyclohexyl]methoxy]phenanthro[10,9-b]quinoxalin-2-yl]oxymethyl]cyclohexane-1-carboxylate
CID 156133588
15-(Dec-9-enoxymethyl)-6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene
CID 134943234
Bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate
CID 139040764
Dichloromethane;6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaene-15-carbaldehyde
CID 139176110
2-(2-Fluorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 5031571
(2-Fluorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23847186
1-[3-[4-[4-[3,5-Bis(prop-2-enoxy)benzoyl]phenoxy]phenyl]-2-[4-(4-methylphenoxy)phenyl]quinoxalin-6-yl]ethanone
CID 23405966
1-O-(ethoxymethyl) 4-O-[[3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]-5-[2-[2-[2-[4-(4,6,9-trimethyl-1,10-phenanthrolin-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl] 2,5-bis[2-(3,5-dimethylphenoxy)ethoxy]benzene-1,4-dicarboxylate
CID 58954178

Frequently Asked Questions

What is the IUPAC name of 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate?
The IUPAC name of 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate (CID 102322241) is 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate.
What is the SMILES notation for 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate?
The canonical SMILES for 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(OCCOCCOCCOc4cc(C(=O)OCc5cc6cc(c5)OCCOCCOc5ccc(cc5)-c5ccc7ccc8ccc(nc8c7n5)-c5ccc(cc5)OCCOCCO6)cc(OCCOCCOCCOc5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)c(F)c5F)c4OCCOCCOCCOc4ccc(-c5ccc(C6CCC(CCCCC)CC6)cc5)c(F)c4F)c(F)c3F)cc2)CC1.
What is the InChIKey of 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate?
The InChIKey is NTFJVQSBNIISSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C133H154F6N2O20/c1-4-7-10-13-92-16-22-96(23-17-92)99-28-34-102(35-29-99)114-52-57-119(127(137)124(114)134)155-80-70-143-60-62-146-73-83-158-122-88-109(133(142)161-91-95-86-112-90-113(87-95)154-79-69-150-67-77-152-111-50-44-106(45-51-111)118-56-47-108-41-40-107-46-55-117(140-130(107)131(108)141-118)105-42-48-110(49-43-105)151-76-66-149-68-78-153-112)89-123(159-84-74-147-63-61-144-71-81-156-120-58-53-115(125(135)128(120)138)103-36-30-100(31-37-103)97-24-18-93(19-25-97)14-11-8-5-2)132(122)160-85-75-148-65-64-145-72-82-157-121-59-54-116(126(136)129(121)139)104-38-32-101(33-39-104)98-26-20-94(21-27-98)15-12-9-6-3/h28-59,86-90,92-94,96-98H,4-27,60-85,91H2,1-3H3.
What are the key properties of 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate?
6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 2214.68 g/mol, XLogP of 30.61, 54 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,12,18,21,24-hexaoxa-38,41-diazaheptacyclo[27.8.4.22,5.225,28.113,17.032,40.035,39]hexatetraconta-1(38),2(46),3,5(45),13(44),14,16,25(43),26,28(42),29(41),30,32(40),33,35(39),36-hexadecaen-15-ylmethyl 3,4,5-tris[2-[2-[2-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 102322241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).