4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one

C38H31N3O — CID 10626387

IUPAC4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one
SMILESCCC1=C(C)c2cc3cc(cc4[nH]c(cc5[nH]c(cc1n2)c1c5-c2cccc5cccc-1c25)c(CC)c4C)C=CC3=O
InChIInChI=1S/C38H31N3O/c1-5-25-20(3)29-16-22-13-14-35(42)24(15-22)17-30-21(4)26(6-2)32(40-30)19-34-38-28-12-8-10-23-9-7-11-27(36(23)28)37(38)33(41-34)18-31(25)39-29/h7-19,39,41H,5-6H2,1-4H3/b22-16-,24-17+,29-16-,30-17+,31-18-,32-19+,33-18-,34-19-
InChIKeyUFCNHPYBEUCLEY-VADDRSDUSA-N
MW545.69 g/mol
LogP9.83
Rot. Bonds2

About 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one

4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one (PubChem CID 10626387) has the molecular formula C38H31N3O and a molecular weight of 545.69 g/mol. Its IUPAC name is 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one.

Molecular Properties

Compound Name4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one
PubChem CID10626387
Molecular FormulaC38H31N3O
Molecular Weight545.69 g/mol
Exact Mass545.25
IUPAC Name4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one
SMILESCCC1=C(C)c2cc3cc(cc4[nH]c(cc5[nH]c(cc1n2)c1c5-c2cccc5cccc-1c25)c(CC)c4C)C=CC3=O
InChIInChI=1S/C38H31N3O/c1-5-25-20(3)29-16-22-13-14-35(42)24(15-22)17-30-21(4)26(6-2)32(40-30)19-34-38-28-12-8-10-23-9-7-11-27(36(23)28)37(38)33(41-34)18-31(25)39-29/h7-19,39,41H,5-6H2,1-4H3/b22-16-,24-17+,29-16-,30-17+,31-18-,32-19+,33-18-,34-19-
InChIKeyUFCNHPYBEUCLEY-VADDRSDUSA-N
XLogP9.83
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one with MolForge

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Related Compounds

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CID 102210129
4,10,14-triethyl-5,9,15-trimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.020,25]dotriaconta-1(28),2,4,6(32),7,9,11(31),12,14,16,18,20,22,24-tetradecaene
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4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19(24)-undecaene
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4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene
CID 23404528
5,9,28-triethyl-4,10,27-trimethyl-13,24,29,30,31-pentazahexacyclo[24.2.1.13,6.18,11.014,23.016,21]hentriaconta-1,3(31),4,6,8,10,12,14,16,18,20,22,24,26(29),27-pentadecaene
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3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258

Frequently Asked Questions

What is the IUPAC name of 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one?
The IUPAC name of 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one (CID 10626387) is 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one.
What is the SMILES notation for 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one?
The canonical SMILES for 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one is CCC1=C(C)c2cc3cc(cc4[nH]c(cc5[nH]c(cc1n2)c1c5-c2cccc5cccc-1c25)c(CC)c4C)C=CC3=O.
What is the InChIKey of 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one?
The InChIKey is UFCNHPYBEUCLEY-VADDRSDUSA-N. The full InChI is InChI=1S/C38H31N3O/c1-5-25-20(3)29-16-22-13-14-35(42)24(15-22)17-30-21(4)26(6-2)32(40-30)19-34-38-28-12-8-10-23-9-7-11-27(36(23)28)37(38)33(41-34)18-31(25)39-29/h7-19,39,41H,5-6H2,1-4H3/b22-16-,24-17+,29-16-,30-17+,31-18-,32-19+,33-18-,34-19-.
What are the key properties of 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one?
4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one has a molecular weight of 545.69 g/mol, XLogP of 9.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,16-diethyl-5,15-dimethyl-31,33,35-triazaoctacyclo[17.11.1.13,6.18,12.114,17.121,25.020,30.029,32]pentatriaconta-1(30),2,4,6(35),7,10,12(34),13,15,17,19,21,23,25(32),26,28-hexadecaen-9-one is sourced from PubChem (CID 10626387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).