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

C38H34N2O4 — CID 164740707

IUPAC6,9,14,21-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
SMILESc1cc2ccc1OCCCCCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCO2
InChIInChI=1S/C38H34N2O4/c1-2-4-24-42-33-17-19-34(20-18-33)44-26-25-43-32-15-9-28(10-16-32)36-22-12-30-6-5-29-11-21-35(39-37(29)38(30)40-36)27-7-13-31(14-8-27)41-23-3-1/h5-22H,1-4,23-26H2
InChIKeyMXLNBLNHRSDFQD-UHFFFAOYSA-N
MW582.70 g/mol
LogP8.91
Rot. Bonds

About 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

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 (PubChem CID 164740707) has the molecular formula C38H34N2O4 and a molecular weight of 582.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,9,14,21-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
PubChem CID164740707
Molecular FormulaC38H34N2O4
Molecular Weight582.70 g/mol
Exact Mass582.25
IUPAC Name6,9,14,21-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
SMILESc1cc2ccc1OCCCCCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCO2
InChIInChI=1S/C38H34N2O4/c1-2-4-24-42-33-17-19-34(20-18-33)44-26-25-43-32-15-9-28(10-16-32)36-22-12-30-6-5-29-11-21-35(39-37(29)38(30)40-36)27-7-13-31(14-8-27)41-23-3-1/h5-22H,1-4,23-26H2
InChIKeyMXLNBLNHRSDFQD-UHFFFAOYSA-N
XLogP8.91
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
6,13,30,37-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
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
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
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
4-[4-[9-[4-(4-carboxy-2-methylphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-3-methylbenzoic acid;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;methanol;chloride
CID 139124343
41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene
CID 101084427
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
15-[2-(2-phenyl-4-pyridinyl)ethyl]-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 140920216
1a,31,34,37,40,43,46,49,83,86,89,92,95,98-tetradecaoxa-9a,10a,12a,13a,18a,19a,21a,22a-octazapentadecacyclo[100.2.2.227,30.250,53.279,82.12,6.17,11.112,16.117,21.122,26.154,58.159,63.164,68.169,73.174,78]docosahecta-1(4a),2(22a),2a(3a),3,5,5a(6a),7,7a(8a),9,9a(78),10a(69),11(21a),11a(68),12(20a),12a(63),13,13a(54),14a(53),15,15a(50),16a(30),17(19a),17a(27),18,18a(26),20,22,24,28,51,55,57,59,61,64,66,70,72,74,76,79,81-dotetracontaene
CID 135034964
18-[4-[15-[4-(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-hexadecaen-18-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-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
CID 132941823
1-[1,1-bis[4-(4-cyclohexylphenyl)phenyl]-7-[4-[4-[4-[7,7,7-tris[4-(4-cyclohexylphenyl)phenyl]heptoxy]phenyl]buta-1,3-diynyl]phenoxy]heptyl]-4-(4-cyclohexylphenyl)benzene;6,15,21,30-tetraoxa-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
CID 71662814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2ccc1OCCCCCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCO2.
What is the InChIKey of 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?
The InChIKey is MXLNBLNHRSDFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O4/c1-2-4-24-42-33-17-19-34(20-18-33)44-26-25-43-32-15-9-28(10-16-32)36-22-12-30-6-5-29-11-21-35(39-37(29)38(30)40-36)27-7-13-31(14-8-27)41-23-3-1/h5-22H,1-4,23-26H2.
What are the key properties of 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?
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 has a molecular weight of 582.70 g/mol, XLogP of 8.91, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164740707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).