38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene

C46H34N4O2 — CID 156627385

IUPAC38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene
SMILESCC1(C)Cc2cccc3c4cc5oc6ccc7oc8cc9c(cc8c7c6c5cc4c4ncc1n4c23)c1ncc2n1c1c(cccc91)C(C)(C)C2(C)C
InChIInChI=1S/C46H34N4O2/c1-44(2)19-22-9-7-10-23-25-17-34-29(15-27(25)42-47-20-36(44)49(42)40(22)23)38-32(51-34)13-14-33-39(38)30-16-28-26(18-35(30)52-33)24-11-8-12-31-41(24)50-37(21-48-43(28)50)46(5,6)45(31,3)4/h7-18,20-21H,19H2,1-6H3
InChIKeyRTAJMNZUJXYZDC-UHFFFAOYSA-N
MW674.80 g/mol
LogP11.80
Rot. Bonds

About 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene

38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene (PubChem CID 156627385) has the molecular formula C46H34N4O2 and a molecular weight of 674.80 g/mol. Its IUPAC name is 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene.

Molecular Properties

Compound Name38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene
PubChem CID156627385
Molecular FormulaC46H34N4O2
Molecular Weight674.80 g/mol
Exact Mass674.27
IUPAC Name38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene
SMILESCC1(C)Cc2cccc3c4cc5oc6ccc7oc8cc9c(cc8c7c6c5cc4c4ncc1n4c23)c1ncc2n1c1c(cccc91)C(C)(C)C2(C)C
InChIInChI=1S/C46H34N4O2/c1-44(2)19-22-9-7-10-23-25-17-34-29(15-27(25)42-47-20-36(44)49(42)40(22)23)38-32(51-34)13-14-33-39(38)30-16-28-26(18-35(30)52-33)24-11-8-12-31-41(24)50-37(21-48-43(28)50)46(5,6)45(31,3)4/h7-18,20-21H,19H2,1-6H3
InChIKeyRTAJMNZUJXYZDC-UHFFFAOYSA-N
XLogP11.80
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene with MolForge

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Related Compounds

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CID 155643332
CID 155643332
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CID 159202397
32-oxa-20-azanonacyclo[18.10.1.19,12.02,19.04,17.05,10.011,16.021,26.027,31]dotriaconta-1(30),2(19),3,5(10),6,8,11(16),12,14,17,21,23,25,27(31),28-pentadecaene
CID 166096162
2-methyl-9-phenyl-12,25-diaza-9-silaheptacyclo[11.10.2.02,9.03,8.010,25.014,19.020,24]pentacosa-1(23),3,5,7,10,12,14,16,18,20(24),21-undecaene
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5-tert-butyl-6,9,12,12,13,13-hexamethyl-3,19-diaza-9-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
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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

Frequently Asked Questions

What is the IUPAC name of 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene?
The IUPAC name of 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene (CID 156627385) is 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene.
What is the SMILES notation for 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene?
The canonical SMILES for 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene is CC1(C)Cc2cccc3c4cc5oc6ccc7oc8cc9c(cc8c7c6c5cc4c4ncc1n4c23)c1ncc2n1c1c(cccc91)C(C)(C)C2(C)C.
What is the InChIKey of 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene?
The InChIKey is RTAJMNZUJXYZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O2/c1-44(2)19-22-9-7-10-23-25-17-34-29(15-27(25)42-47-20-36(44)49(42)40(22)23)38-32(51-34)13-14-33-39(38)30-16-28-26(18-35(30)52-33)24-11-8-12-31-41(24)50-37(21-48-43(28)50)46(5,6)45(31,3)4/h7-18,20-21H,19H2,1-6H3.
What are the key properties of 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene?
38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene has a molecular weight of 674.80 g/mol, XLogP of 11.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 38,38,39,39,46,46-hexamethyl-24,29-dioxa-11,14,42,43-tetrazatridecacyclo[31.9.2.213,16.02,32.04,30.05,28.06,25.07,23.09,21.010,14.015,20.037,44.040,43]hexatetraconta-1(42),2,4(30),5(28),6(25),7(23),8,10,12,15,17,19,21,26,31,33(44),34,36,40-nonadecaene is sourced from PubChem (CID 156627385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).