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

C35H35N5 — CID 100971790

IUPAC5,9,28-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
SMILESCCC1=C(C)c2cnc3cc4ccccc4cc3ncc3[nH]c(cc4nc(cc1n2)C(C)=C4CC)c(CC)c3C
InChIInChI=1S/C35H35N5/c1-7-25-20(4)28-16-29-26(8-2)21(5)34(39-29)18-36-32-14-23-12-10-11-13-24(23)15-33(32)37-19-35-22(6)27(9-3)31(40-35)17-30(25)38-28/h10-19,40H,7-9H2,1-6H3/b28-16-,29-16-,30-17-,31-17-,34-18-,35-19-,36-18+,36-32+,37-19+,37-33+
InChIKeyWBGGAIXLLOGLDT-SQUZKQOFSA-N
MW525.70 g/mol
LogP9.04
Rot. Bonds3

About 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

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 (PubChem CID 100971790) has the molecular formula C35H35N5 and a molecular weight of 525.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,9,28-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
PubChem CID100971790
Molecular FormulaC35H35N5
Molecular Weight525.70 g/mol
Exact Mass525.29
IUPAC Name5,9,28-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
SMILESCCC1=C(C)c2cnc3cc4ccccc4cc3ncc3[nH]c(cc4nc(cc1n2)C(C)=C4CC)c(CC)c3C
InChIInChI=1S/C35H35N5/c1-7-25-20(4)28-16-29-26(8-2)21(5)34(39-29)18-36-32-14-23-12-10-11-13-24(23)15-33(32)37-19-35-22(6)27(9-3)31(40-35)17-30(25)38-28/h10-19,40H,7-9H2,1-6H3/b28-16-,29-16-,30-17-,31-17-,34-18-,35-19-,36-18+,36-32+,37-19+,37-33+
InChIKeyWBGGAIXLLOGLDT-SQUZKQOFSA-N
XLogP9.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129
3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol
CID 11787741
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
CID 10074330
3,12-diethyl-2,7,13,17,18-pentamethyl-21,22-dihydroporphyrin
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5,9,14,18-tetraethyl-4,10,13,19-tetramethyl-34,36,37,38,39-pentazanonacyclo[20.11.1.13,6.18,11.112,15.117,20.124,28.023,33.032,35]nonatriaconta-1(33),2,4,6(39),7,9,11,13,15,17(36),18,20,22,24,26,28(35),29,31-octadecaene
CID 136882036
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
CID 11307219
4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline
CID 70149004
2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
CID 635582
4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one
CID 177489984
3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol
CID 58972251
9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide
CID 11981401
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 100971790) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C(C)c2cnc3cc4ccccc4cc3ncc3[nH]c(cc4nc(cc1n2)C(C)=C4CC)c(CC)c3C.
What is the InChIKey of 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?
The InChIKey is WBGGAIXLLOGLDT-SQUZKQOFSA-N. The full InChI is InChI=1S/C35H35N5/c1-7-25-20(4)28-16-29-26(8-2)21(5)34(39-29)18-36-32-14-23-12-10-11-13-24(23)15-33(32)37-19-35-22(6)27(9-3)31(40-35)17-30(25)38-28/h10-19,40H,7-9H2,1-6H3/b28-16-,29-16-,30-17-,31-17-,34-18-,35-19-,36-18+,36-32+,37-19+,37-33+.
What are the key properties of 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?
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 has a molecular weight of 525.70 g/mol, XLogP of 9.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100971790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).