4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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

C34H39N5 — CID 15837362

IUPAC4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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
SMILESCCC1=C(C)c2cnc3cc(C)c(C)cc3ncc3[nH]c(cc4nc(cc1n2)C(CC)=C4CC)c(CC)c3C
InChIInChI=1S/C34H39N5/c1-9-23-21(7)33-17-35-31-13-19(5)20(6)14-32(31)36-18-34-22(8)24(10-2)28(39-34)16-30-26(12-4)25(11-3)29(37-30)15-27(23)38-33/h13-18,38H,9-12H2,1-8H3/b27-15-,28-16-,29-15-,30-16-,33-17-,34-18-,35-17+,35-31+,36-18+,36-32+
InChIKeyYXQMTOSQQDEABC-WAKNWLQOSA-N
MW517.72 g/mol
LogP8.90
Rot. Bonds4

About 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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

4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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 (PubChem CID 15837362) has the molecular formula C34H39N5 and a molecular weight of 517.72 g/mol. Its IUPAC name is 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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.

Molecular Properties

Compound Name4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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
PubChem CID15837362
Molecular FormulaC34H39N5
Molecular Weight517.72 g/mol
Exact Mass517.32
IUPAC Name4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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
SMILESCCC1=C(C)c2cnc3cc(C)c(C)cc3ncc3[nH]c(cc4nc(cc1n2)C(CC)=C4CC)c(CC)c3C
InChIInChI=1S/C34H39N5/c1-9-23-21(7)33-17-35-31-13-19(5)20(6)14-32(31)36-18-34-22(8)24(10-2)28(39-34)16-30-26(12-4)25(11-3)29(37-30)15-27(23)38-33/h13-18,38H,9-12H2,1-8H3/b27-15-,28-16-,29-15-,30-16-,33-17-,34-18-,35-17+,35-31+,36-18+,36-32+
InChIKeyYXQMTOSQQDEABC-WAKNWLQOSA-N
XLogP8.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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?
The IUPAC name of 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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 (CID 15837362) is 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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.
What is the SMILES notation for 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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?
The canonical SMILES for 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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 is CCC1=C(C)c2cnc3cc(C)c(C)cc3ncc3[nH]c(cc4nc(cc1n2)C(CC)=C4CC)c(CC)c3C.
What is the InChIKey of 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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?
The InChIKey is YXQMTOSQQDEABC-WAKNWLQOSA-N. The full InChI is InChI=1S/C34H39N5/c1-9-23-21(7)33-17-35-31-13-19(5)20(6)14-32(31)36-18-34-22(8)24(10-2)28(39-34)16-30-26(12-4)25(11-3)29(37-30)15-27(23)38-33/h13-18,38H,9-12H2,1-8H3/b27-15-,28-16-,29-15-,30-16-,33-17-,34-18-,35-17+,35-31+,36-18+,36-32+.
What are the key properties of 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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?
4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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 has a molecular weight of 517.72 g/mol, XLogP of 8.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,24-tetraethyl-10,16,17,23-tetramethyl-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 is sourced from PubChem (CID 15837362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).