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

C40H36Cl2N2O7 — CID 139176110

IUPACdichloromethane;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
SMILESClCCl.O=Cc1cc2cc(c1)OCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCO2
InChIInChI=1S/C39H34N2O7.CH2Cl2/c42-26-27-23-34-25-35(24-27)48-22-18-44-16-20-46-33-11-5-29(6-12-33)37-14-8-31-2-1-30-7-13-36(40-38(30)39(31)41-37)28-3-9-32(10-4-28)45-19-15-43-17-21-47-34;2-1-3/h1-14,23-26H,15-22H2;1H2
InChIKeyCNVBCPPDISFSIA-UHFFFAOYSA-N
MW727.64 g/mol
LogP8.61
Rot. Bonds1

About 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

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 (PubChem CID 139176110) has the molecular formula C40H36Cl2N2O7 and a molecular weight of 727.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedichloromethane;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
PubChem CID139176110
Molecular FormulaC40H36Cl2N2O7
Molecular Weight727.64 g/mol
Exact Mass726.19
IUPAC Namedichloromethane;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
SMILESClCCl.O=Cc1cc2cc(c1)OCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCO2
InChIInChI=1S/C39H34N2O7.CH2Cl2/c42-26-27-23-34-25-35(24-27)48-22-18-44-16-20-46-33-11-5-29(6-12-33)37-14-8-31-2-1-30-7-13-36(40-38(30)39(31)41-37)28-3-9-32(10-4-28)45-19-15-43-17-21-47-34;2-1-3/h1-14,23-26H,15-22H2;1H2
InChIKeyCNVBCPPDISFSIA-UHFFFAOYSA-N
XLogP8.61
TPSA98.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.64
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 11988470
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
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
6,15,22,33,35,44-Hexaoxa-45,48-diazaheptacyclo[18.14.10.423,32.05,34.016,21.026,47.029,46]octatetraconta-1(34),2,4,16,18,20,23(48),24,26(47),27,29(46),30,32(45)-tridecaene
CID 11578292
2,9-Bis[2,6-bis(pent-4-enoxy)phenoxy]-1,10-phenanthroline
CID 11585664
2,9-Bis[2,4-bis(hex-5-enoxy)phenyl]-1,10-phenanthroline
CID 44127302
2,9-Bis[2,4-bis(dec-9-enoxy)phenyl]-1,10-phenanthroline
CID 44127303
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
2-(37,42-Dimethyl-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)ethyl acetate
CID 58954223
[3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,7-bis[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenanthro[9,10-b]quinoxaline-11-carboxylate
CID 146803001
[3-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] 2,3-bis[3-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]phenyl]quinoxaline-6-carboxylate
CID 156132068

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is ClCCl.O=Cc1cc2cc(c1)OCCOCCOc1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)OCCOCCO2.
What is the InChIKey of 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?
The InChIKey is CNVBCPPDISFSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O7.CH2Cl2/c42-26-27-23-34-25-35(24-27)48-22-18-44-16-20-46-33-11-5-29(6-12-33)37-14-8-31-2-1-30-7-13-36(40-38(30)39(31)41-37)28-3-9-32(10-4-28)45-19-15-43-17-21-47-34;2-1-3/h1-14,23-26H,15-22H2;1H2.
What are the key properties of 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?
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 has a molecular weight of 727.64 g/mol, XLogP of 8.61, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139176110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).