6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione

C46H43NO2 — CID 164528369

IUPAC6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione
SMILESCC12CCC(C)(CC1)c1cc3c4c5c6c(c7c8cc9c(cc8n(c3cc1C2=O)c47)C(=O)C1(C)CCC9(C)CC1)CCc1cccc(c1-6)CC5
InChIInChI=1S/C46H43NO2/c1-43-12-16-45(3,17-13-43)41(48)28-22-34-30(20-32(28)43)38-26-10-8-24-6-5-7-25-9-11-27(37(26)36(24)25)39-31-21-33-29(23-35(31)47(34)40(38)39)42(49)46(4)18-14-44(33,2)15-19-46/h5-7,20-23H,8-19H2,1-4H3
InChIKeyXIBNLIHFDDBGFA-UHFFFAOYSA-N
MW641.86 g/mol
LogP10.77
Rot. Bonds

About 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione

6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione (PubChem CID 164528369) has the molecular formula C46H43NO2 and a molecular weight of 641.86 g/mol. Its IUPAC name is 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione.

Molecular Properties

Compound Name6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione
PubChem CID164528369
Molecular FormulaC46H43NO2
Molecular Weight641.86 g/mol
Exact Mass641.33
IUPAC Name6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione
SMILESCC12CCC(C)(CC1)c1cc3c4c5c6c(c7c8cc9c(cc8n(c3cc1C2=O)c47)C(=O)C1(C)CCC9(C)CC1)CCc1cccc(c1-6)CC5
InChIInChI=1S/C46H43NO2/c1-43-12-16-45(3,17-13-43)41(48)28-22-34-30(20-32(28)43)38-26-10-8-24-6-5-7-25-9-11-27(37(26)36(24)25)39-31-21-33-29(23-35(31)47(34)40(38)39)42(49)46(4)18-14-44(33,2)15-19-46/h5-7,20-23H,8-19H2,1-4H3
InChIKeyXIBNLIHFDDBGFA-UHFFFAOYSA-N
XLogP10.77
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione?
The IUPAC name of 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione (CID 164528369) is 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione.
What is the SMILES notation for 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione?
The canonical SMILES for 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione is CC12CCC(C)(CC1)c1cc3c4c5c6c(c7c8cc9c(cc8n(c3cc1C2=O)c47)C(=O)C1(C)CCC9(C)CC1)CCc1cccc(c1-6)CC5.
What is the InChIKey of 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione?
The InChIKey is XIBNLIHFDDBGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43NO2/c1-43-12-16-45(3,17-13-43)41(48)28-22-34-30(20-32(28)43)38-26-10-8-24-6-5-7-25-9-11-27(37(26)36(24)25)39-31-21-33-29(23-35(31)47(34)40(38)39)42(49)46(4)18-14-44(33,2)15-19-46/h5-7,20-23H,8-19H2,1-4H3.
What are the key properties of 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione?
6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione has a molecular weight of 641.86 g/mol, XLogP of 10.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione is sourced from PubChem (CID 164528369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).