21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene

C44H30O2 — CID 126674040

IUPAC21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene
SMILESCC1(C)c2cc3c(cc2-c2cc4oc5ccc6ccccc6c5c4cc21)C(C)(C)c1cc2c(cc1-3)oc1ccc3ccccc3c12
InChIInChI=1S/C44H30O2/c1-43(2)33-17-28-30-22-40-32(42-26-12-8-6-10-24(26)14-16-38(42)46-40)20-36(30)44(3,4)34(28)18-27(33)29-21-39-31(19-35(29)43)41-25-11-7-5-9-23(25)13-15-37(41)45-39/h5-22H,1-4H3
InChIKeySTHXCXJSKKGIJR-UHFFFAOYSA-N
MW590.72 g/mol
LogP12.40
Rot. Bonds

About 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene

21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene (PubChem CID 126674040) has the molecular formula C44H30O2 and a molecular weight of 590.72 g/mol. Its IUPAC name is 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene.

Molecular Properties

Compound Name21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene
PubChem CID126674040
Molecular FormulaC44H30O2
Molecular Weight590.72 g/mol
Exact Mass590.22
IUPAC Name21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene
SMILESCC1(C)c2cc3c(cc2-c2cc4oc5ccc6ccccc6c5c4cc21)C(C)(C)c1cc2c(cc1-3)oc1ccc3ccccc3c12
InChIInChI=1S/C44H30O2/c1-43(2)33-17-28-30-22-40-32(42-26-12-8-6-10-24(26)14-16-38(42)46-40)20-36(30)44(3,4)34(28)18-27(33)29-21-39-31(19-35(29)43)41-25-11-7-5-9-23(25)13-15-37(41)45-39/h5-22H,1-4H3
InChIKeySTHXCXJSKKGIJR-UHFFFAOYSA-N
XLogP12.40
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene with MolForge

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Related Compounds

16,16-dimethyl-19-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
CID 130189371
19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
CID 130189595
9-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134487924
22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130185990
10-[10-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 121421240
22,22-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130226095
10-[4-[(9,9-dimethyl-7-phenylfluoren-2-yl)-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)methyl]phenyl]naphtho[2,1-b][1]benzofuran
CID 59136925
22,22-dimethyl-9-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130186001
18-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-16,16-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaene
CID 130189677
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-2-yl)-9-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 170674956
12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130189303
18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190369

Frequently Asked Questions

What is the IUPAC name of 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene?
The IUPAC name of 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene (CID 126674040) is 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene.
What is the SMILES notation for 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene?
The canonical SMILES for 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene is CC1(C)c2cc3c(cc2-c2cc4oc5ccc6ccccc6c5c4cc21)C(C)(C)c1cc2c(cc1-3)oc1ccc3ccccc3c12.
What is the InChIKey of 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene?
The InChIKey is STHXCXJSKKGIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O2/c1-43(2)33-17-28-30-22-40-32(42-26-12-8-6-10-24(26)14-16-38(42)46-40)20-36(30)44(3,4)34(28)18-27(33)29-21-39-31(19-35(29)43)41-25-11-7-5-9-23(25)13-15-37(41)45-39/h5-22H,1-4H3.
What are the key properties of 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene?
21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene has a molecular weight of 590.72 g/mol, XLogP of 12.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21,42,42-tetramethyl-7,28-dioxaundecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.027,39.029,38.032,37]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene is sourced from PubChem (CID 126674040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).