6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne

C52H46N2O4 — CID 177394598

IUPAC6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne
SMILESC1#Cc2ccccc2OCCCCCCOc2ccc(cc2)-c2ccc3ccc4ccc(nc4c3n2)-c2ccc(cc2)OCCCCCCOc2ccccc2C#C1
InChIInChI=1S/C52H46N2O4/c1-3-13-37-57-49-19-9-7-17-41(49)15-5-6-16-42-18-8-10-20-50(42)58-38-14-4-2-12-36-56-46-31-25-40(26-32-46)48-34-28-44-22-21-43-27-33-47(53-51(43)52(44)54-48)39-23-29-45(30-24-39)55-35-11-1/h7-10,17-34H,1-4,11-14,35-38H2
InChIKeyPUHZRJRCRKPLHT-UHFFFAOYSA-N
MW762.95 g/mol
LogP11.87
Rot. Bonds

About 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne

6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne (PubChem CID 177394598) has the molecular formula C52H46N2O4 and a molecular weight of 762.95 g/mol. Its IUPAC name is 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne.

Molecular Properties

Compound Name6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne
PubChem CID177394598
Molecular FormulaC52H46N2O4
Molecular Weight762.95 g/mol
Exact Mass762.35
IUPAC Name6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne
SMILESC1#Cc2ccccc2OCCCCCCOc2ccc(cc2)-c2ccc3ccc4ccc(nc4c3n2)-c2ccc(cc2)OCCCCCCOc2ccccc2C#C1
InChIInChI=1S/C52H46N2O4/c1-3-13-37-57-49-19-9-7-17-41(49)15-5-6-16-42-18-8-10-20-50(42)58-38-14-4-2-12-36-56-46-31-25-40(26-32-46)48-34-28-44-22-21-43-27-33-47(53-51(43)52(44)54-48)39-23-29-45(30-24-39)55-35-11-1/h7-10,17-34H,1-4,11-14,35-38H2
InChIKeyPUHZRJRCRKPLHT-UHFFFAOYSA-N
XLogP11.87
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.95
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne with MolForge

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Related Compounds

6,9,12,29,32,35-hexaoxa-49,52-diazaoctacyclo[38.8.4.22,5.236,39.013,18.023,28.043,51.046,50]hexapentaconta-1(49),2(56),3,5(55),13,15,17,23,25,27,36(54),37,39(53),40(52),41,43(51),44,46(50),47-nonadecaen-19,21-diyne
CID 177495721
6,9,14,21-tetraoxa-35,38-diazaheptacyclo[24.8.4.22,5.210,13.222,25.029,37.032,36]tetratetraconta-1(35),2(44),3,5(43),10,12,22(40),23,25(39),26(38),27,29(37),30,32(36),33,41-hexadecaene
CID 164740707
iodocopper;6,13,19,26-tetraoxa-40,43-diazaheptacyclo[29.8.4.22,5.227,30.114,18.034,42.037,41]octatetraconta-1(40),2(48),3,5(47),14(46),15,17,27(45),28,30(44),31(43),32,34(42),35,37(41),38-hexadecaene
CID 11988469
6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaene-18-carbaldehyde
CID 132941821
copper(1+);6,9,12,15,18,21-hexaoxa-35,38-diazahexacyclo[24.8.4.22,5.222,25.029,37.032,36]dotetraconta-1(35),2(42),3,5(41),22(40),23,25(39),26(38),27,29(37),30,32(36),33-tridecaene;(14E)-6,9,12,17,20,23-hexaoxa-37,40-diazahexacyclo[26.8.4.22,5.224,27.031,39.034,38]tetratetraconta-1(37),2(44),3,5(43),14,24(42),25,27(41),28(40),29,31(39),32,34(38),35-tetradecaene;hexafluorophosphate
CID 10887748
3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene
CID 11226408
(11Z,38Z)-6,17,35,44-tetraoxa-45,48-diazaheptacyclo[20.12.10.424,33.05,34.018,23.027,47.030,46]octatetraconta-1,3,5(34),11,18(23),19,21,24(48),25,27(47),28,30(46),31,33(45),38-pentadecaene
CID 101360638
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
15-dibenzothiophen-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
CID 140920156
2-bromo-9-phenyl-1,10-phenanthroline
CID 159617256
2-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 134596708
2-phenyl-9-[4-[2-[2-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,10-phenanthroline
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Frequently Asked Questions

What is the IUPAC name of 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne?
The IUPAC name of 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne (CID 177394598) is 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne.
What is the SMILES notation for 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne?
The canonical SMILES for 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne is C1#Cc2ccccc2OCCCCCCOc2ccc(cc2)-c2ccc3ccc4ccc(nc4c3n2)-c2ccc(cc2)OCCCCCCOc2ccccc2C#C1.
What is the InChIKey of 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne?
The InChIKey is PUHZRJRCRKPLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N2O4/c1-3-13-37-57-49-19-9-7-17-41(49)15-5-6-16-42-18-8-10-20-50(42)58-38-14-4-2-12-36-56-46-31-25-40(26-32-46)48-34-28-44-22-21-43-27-33-47(53-51(43)52(44)54-48)39-23-29-45(30-24-39)55-35-11-1/h7-10,17-34H,1-4,11-14,35-38H2.
What are the key properties of 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne?
6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne has a molecular weight of 762.95 g/mol, XLogP of 11.87, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,30,37-tetraoxa-51,54-diazaoctacyclo[40.8.4.22,5.238,41.014,19.024,29.045,53.048,52]octapentaconta-1(51),2(58),3,5(57),14,16,18,24,26,28,38(56),39,41(55),42(54),43,45(53),46,48(52),49-nonadecaen-20,22-diyne is sourced from PubChem (CID 177394598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).