4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

C39H48N2 — CID 58654979

IUPAC4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
SMILESCCC1=C(CC)/C2=C/C3=C(CC)C(CC)=C4/C=C5\N=C(/C=C6/C(CC)=C(CC)/C(=C/C1=N2)C6CC34)C(CC)=C5CC
InChIInChI=1S/C39H48N2/c1-9-22-23(10-2)33-19-37-28(15-7)29(16-8)39(41-37)21-35-25(12-4)24(11-3)34-20-38-27(14-6)26(13-5)36(40-38)18-32(22)30(33)17-31(34)35/h18-21,30-31H,9-17H2,1-8H3/b32-18-,33-19-,34-20-,35-21-,36-18-,37-19-,38-20-,39-21-
InChIKeyWTOTYGNFTBGMMJ-RWAHCBIZSA-N
MW544.83 g/mol
LogP10.96
Rot. Bonds8

About 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene (PubChem CID 58654979) has the molecular formula C39H48N2 and a molecular weight of 544.83 g/mol. Its IUPAC name is 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene.

Molecular Properties

Compound Name4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
PubChem CID58654979
Molecular FormulaC39H48N2
Molecular Weight544.83 g/mol
Exact Mass544.38
IUPAC Name4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
SMILESCCC1=C(CC)/C2=C/C3=C(CC)C(CC)=C4/C=C5\N=C(/C=C6/C(CC)=C(CC)/C(=C/C1=N2)C6CC34)C(CC)=C5CC
InChIInChI=1S/C39H48N2/c1-9-22-23(10-2)33-19-37-28(15-7)29(16-8)39(41-37)21-35-25(12-4)24(11-3)34-20-38-27(14-6)26(13-5)36(40-38)18-32(22)30(33)17-31(34)35/h18-21,30-31H,9-17H2,1-8H3/b32-18-,33-19-,34-20-,35-21-,36-18-,37-19-,38-20-,39-21-
InChIKeyWTOTYGNFTBGMMJ-RWAHCBIZSA-N
XLogP10.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene?
The IUPAC name of 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene (CID 58654979) is 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene.
What is the SMILES notation for 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene?
The canonical SMILES for 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene is CCC1=C(CC)/C2=C/C3=C(CC)C(CC)=C4/C=C5\N=C(/C=C6/C(CC)=C(CC)/C(=C/C1=N2)C6CC34)C(CC)=C5CC.
What is the InChIKey of 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene?
The InChIKey is WTOTYGNFTBGMMJ-RWAHCBIZSA-N. The full InChI is InChI=1S/C39H48N2/c1-9-22-23(10-2)33-19-37-28(15-7)29(16-8)39(41-37)21-35-25(12-4)24(11-3)34-20-38-27(14-6)26(13-5)36(40-38)18-32(22)30(33)17-31(34)35/h18-21,30-31H,9-17H2,1-8H3/b32-18-,33-19-,34-20-,35-21-,36-18-,37-19-,38-20-,39-21-.
What are the key properties of 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene?
4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene has a molecular weight of 544.83 g/mol, XLogP of 10.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10,14,15,19,20-octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene is sourced from PubChem (CID 58654979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).