2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)

C271H280Cl2F10N16O30Si — CID 159899374

IUPAC2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)
SMILESCC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2C(C)(C)c2cc(N3CCC3)ccc21.CC1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)c2ccc(N3CCC3)cc21.CC1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccccc32)c2ccc(N3CCC3)cc21.CC1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccccc32)c2ccc(N3CCC3)cc21.CC1(F)CN(c2ccc3c(c2)C(C)(C)c2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccc(C(C)(C)C)cc32)C1.CC1(F)CN(c2ccc3c(c2)C(C)(C)c2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccccc32)C1.CC1(F)CN(c2ccc3c(c2)C(C)(C)c2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccccc32)C1.CC1CN(c2ccc3c(c2)[Si](C)(C)c2cc(N4CC(F)C4)ccc2C32OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)C1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C41H50ClFN2O5Si.C41H49ClN2O5.C34H35F3N2O2.C33H36N2O2.2C30H27F3N2O2.2C29H28N2O2.4CO2/c1-28-24-44(25-28)31-11-14-34-38(22-31)51(2,3)39-23-32(45-26-30(43)27-45)12-15-35(39)41(34)36-21-29(10-13-33(36)40(47)50-41)37(46)9-8-18-49-20-19-48-17-7-5-4-6-16-42;1-40(2)36-27-30(43-18-8-19-43)12-15-33(36)41(34-16-13-31(28-37(34)40)44-20-9-21-44)35-26-29(11-14-32(35)39(46)49-41)38(45)10-7-23-48-25-24-47-22-6-4-3-5-17-42;1-30(2,3)20-7-10-23-26(13-20)34(41-29(23)40)24-11-8-21(38-16-32(6,35)17-38)14-27(24)31(4,5)28-15-22(9-12-25(28)34)39-18-33(36,37)19-39;1-31(2,3)21-8-11-24-27(18-21)33(37-30(24)36)25-12-9-22(34-14-6-15-34)19-28(25)32(4,5)29-20-23(10-13-26(29)33)35-16-7-17-35;2*1-27(2)24-12-18(34-14-28(3,31)15-34)8-10-22(24)30(21-7-5-4-6-20(21)26(36)37-30)23-11-9-19(13-25(23)27)35-16-29(32,33)17-35;2*1-28(2)25-17-19(30-13-5-14-30)9-11-23(25)29(22-8-4-3-7-21(22)27(32)33-29)24-12-10-20(18-26(24)28)31-15-6-16-31;4*2-1-3/h10-15,21-23,28,30H,4-9,16-20,24-27H2,1-3H3;11-16,26-28H,3-10,17-25H2,1-2H3;7-15H,16-19H2,1-6H3;8-13,18-20H,6-7,14-17H2,1-5H3;2*4-13H,14-17H2,1-3H3;2*3-4,7-12,17-18H,5-6,13-16H2,1-2H3;;;;
InChIKeyNVTIXVVKQZWGET-UHFFFAOYSA-N
MW4530.27 g/mol
LogP47.96
Rot. Bonds44

About 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)

2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one) (PubChem CID 159899374) has the molecular formula C271H280Cl2F10N16O30Si and a molecular weight of 4530.27 g/mol. Its IUPAC name is 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one).

Molecular Properties

Compound Name2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)
PubChem CID159899374
Molecular FormulaC271H280Cl2F10N16O30Si
Molecular Weight4530.27 g/mol
Exact Mass4525.99
IUPAC Name2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)
SMILESCC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2C(C)(C)c2cc(N3CCC3)ccc21.CC1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)c2ccc(N3CCC3)cc21.CC1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccccc32)c2ccc(N3CCC3)cc21.CC1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccccc32)c2ccc(N3CCC3)cc21.CC1(F)CN(c2ccc3c(c2)C(C)(C)c2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccc(C(C)(C)C)cc32)C1.CC1(F)CN(c2ccc3c(c2)C(C)(C)c2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccccc32)C1.CC1(F)CN(c2ccc3c(c2)C(C)(C)c2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccccc32)C1.CC1CN(c2ccc3c(c2)[Si](C)(C)c2cc(N4CC(F)C4)ccc2C32OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)C1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C41H50ClFN2O5Si.C41H49ClN2O5.C34H35F3N2O2.C33H36N2O2.2C30H27F3N2O2.2C29H28N2O2.4CO2/c1-28-24-44(25-28)31-11-14-34-38(22-31)51(2,3)39-23-32(45-26-30(43)27-45)12-15-35(39)41(34)36-21-29(10-13-33(36)40(47)50-41)37(46)9-8-18-49-20-19-48-17-7-5-4-6-16-42;1-40(2)36-27-30(43-18-8-19-43)12-15-33(36)41(34-16-13-31(28-37(34)40)44-20-9-21-44)35-26-29(11-14-32(35)39(46)49-41)38(45)10-7-23-48-25-24-47-22-6-4-3-5-17-42;1-30(2,3)20-7-10-23-26(13-20)34(41-29(23)40)24-11-8-21(38-16-32(6,35)17-38)14-27(24)31(4,5)28-15-22(9-12-25(28)34)39-18-33(36,37)19-39;1-31(2,3)21-8-11-24-27(18-21)33(37-30(24)36)25-12-9-22(34-14-6-15-34)19-28(25)32(4,5)29-20-23(10-13-26(29)33)35-16-7-17-35;2*1-27(2)24-12-18(34-14-28(3,31)15-34)8-10-22(24)30(21-7-5-4-6-20(21)26(36)37-30)23-11-9-19(13-25(23)27)35-16-29(32,33)17-35;2*1-28(2)25-17-19(30-13-5-14-30)9-11-23(25)29(22-8-4-3-7-21(22)27(32)33-29)24-12-10-20(18-26(24)28)31-15-6-16-31;4*2-1-3/h10-15,21-23,28,30H,4-9,16-20,24-27H2,1-3H3;11-16,26-28H,3-10,17-25H2,1-2H3;7-15H,16-19H2,1-6H3;8-13,18-20H,6-7,14-17H2,1-5H3;2*4-13H,14-17H2,1-3H3;2*3-4,7-12,17-18H,5-6,13-16H2,1-2H3;;;;
InChIKeyNVTIXVVKQZWGET-UHFFFAOYSA-N
XLogP47.96
TPSA469.86 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds44
Heavy Atoms330
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004530.27
LogP ≤ 547.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Analyze 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)?
The IUPAC name of 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one) (CID 159899374) is 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one).
What is the SMILES notation for 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)?
The canonical SMILES for 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one) is CC(C)(C)c1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2C(C)(C)c2cc(N3CCC3)ccc21.CC1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)c2ccc(N3CCC3)cc21.CC1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccccc32)c2ccc(N3CCC3)cc21.CC1(C)c2cc(N3CCC3)ccc2C2(OC(=O)c3ccccc32)c2ccc(N3CCC3)cc21.CC1(F)CN(c2ccc3c(c2)C(C)(C)c2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccc(C(C)(C)C)cc32)C1.CC1(F)CN(c2ccc3c(c2)C(C)(C)c2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccccc32)C1.CC1(F)CN(c2ccc3c(c2)C(C)(C)c2cc(N4CC(F)(F)C4)ccc2C32OC(=O)c3ccccc32)C1.CC1CN(c2ccc3c(c2)[Si](C)(C)c2cc(N4CC(F)C4)ccc2C32OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)C1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)?
The InChIKey is NVTIXVVKQZWGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClFN2O5Si.C41H49ClN2O5.C34H35F3N2O2.C33H36N2O2.2C30H27F3N2O2.2C29H28N2O2.4CO2/c1-28-24-44(25-28)31-11-14-34-38(22-31)51(2,3)39-23-32(45-26-30(43)27-45)12-15-35(39)41(34)36-21-29(10-13-33(36)40(47)50-41)37(46)9-8-18-49-20-19-48-17-7-5-4-6-16-42;1-40(2)36-27-30(43-18-8-19-43)12-15-33(36)41(34-16-13-31(28-37(34)40)44-20-9-21-44)35-26-29(11-14-32(35)39(46)49-41)38(45)10-7-23-48-25-24-47-22-6-4-3-5-17-42;1-30(2,3)20-7-10-23-26(13-20)34(41-29(23)40)24-11-8-21(38-16-32(6,35)17-38)14-27(24)31(4,5)28-15-22(9-12-25(28)34)39-18-33(36,37)19-39;1-31(2,3)21-8-11-24-27(18-21)33(37-30(24)36)25-12-9-22(34-14-6-15-34)19-28(25)32(4,5)29-20-23(10-13-26(29)33)35-16-7-17-35;2*1-27(2)24-12-18(34-14-28(3,31)15-34)8-10-22(24)30(21-7-5-4-6-20(21)26(36)37-30)23-11-9-19(13-25(23)27)35-16-29(32,33)17-35;2*1-28(2)25-17-19(30-13-5-14-30)9-11-23(25)29(22-8-4-3-7-21(22)27(32)33-29)24-12-10-20(18-26(24)28)31-15-6-16-31;4*2-1-3/h10-15,21-23,28,30H,4-9,16-20,24-27H2,1-3H3;11-16,26-28H,3-10,17-25H2,1-2H3;7-15H,16-19H2,1-6H3;8-13,18-20H,6-7,14-17H2,1-5H3;2*4-13H,14-17H2,1-3H3;2*3-4,7-12,17-18H,5-6,13-16H2,1-2H3;;;;.
What are the key properties of 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one)?
2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one) has a molecular weight of 4530.27 g/mol, XLogP of 47.96, 44 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-bis(azetidin-1-yl)-5-tert-butyl-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;2',7'-bis(azetidin-1-yl)-5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;bis(2',7'-bis(azetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one);5-tert-butyl-2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one;tetrakis(carbon dioxide);5-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-3'-(3-fluoroazetidin-1-yl)-5',5'-dimethyl-7'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-1-one;bis(2'-(3,3-difluoroazetidin-1-yl)-7'-(3-fluoro-3-methylazetidin-1-yl)-9',9'-dimethylspiro[2-benzofuran-3,10'-anthracene]-1-one) is sourced from PubChem (CID 159899374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).