4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene

C40H50N4 — CID 14775595

IUPAC4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene
SMILESCCC1=C(CC)c2cc3nc(cccc4[nH]c(cc5[nH]c(cccc1n2)c(CC)c5CC)c(CC)c4CC)C(CC)=C3CC
InChIInChI=1S/C40H50N4/c1-9-25-29(13-5)37-23-38-30(14-6)26(10-2)35(42-38)21-18-22-36-28(12-4)32(16-8)40(44-36)24-39-31(15-7)27(11-3)34(43-39)20-17-19-33(25)41-37/h17-24,41-42H,9-16H2,1-8H3/b19-17-,20-17-,21-18+,22-18-,33-19+,34-20+,35-21+,36-22+,37-23+,38-23-,39-24+,40-24+
InChIKeyJPRYNFLVKHAHEI-OMBBQEDCSA-N
MW586.87 g/mol
LogP11.15
Rot. Bonds8

About 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene

4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene (PubChem CID 14775595) has the molecular formula C40H50N4 and a molecular weight of 586.87 g/mol. Its IUPAC name is 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene.

Molecular Properties

Compound Name4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene
PubChem CID14775595
Molecular FormulaC40H50N4
Molecular Weight586.87 g/mol
Exact Mass586.40
IUPAC Name4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene
SMILESCCC1=C(CC)c2cc3nc(cccc4[nH]c(cc5[nH]c(cccc1n2)c(CC)c5CC)c(CC)c4CC)C(CC)=C3CC
InChIInChI=1S/C40H50N4/c1-9-25-29(13-5)37-23-38-30(14-6)26(10-2)35(42-38)21-18-22-36-28(12-4)32(16-8)40(44-36)24-39-31(15-7)27(11-3)34(43-39)20-17-19-33(25)41-37/h17-24,41-42H,9-16H2,1-8H3/b19-17-,20-17-,21-18+,22-18-,33-19+,34-20+,35-21+,36-22+,37-23+,38-23-,39-24+,40-24+
InChIKeyJPRYNFLVKHAHEI-OMBBQEDCSA-N
XLogP11.15
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),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 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene?
The IUPAC name of 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene (CID 14775595) is 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene.
What is the SMILES notation for 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene?
The canonical SMILES for 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene is CCC1=C(CC)c2cc3nc(cccc4[nH]c(cc5[nH]c(cccc1n2)c(CC)c5CC)c(CC)c4CC)C(CC)=C3CC.
What is the InChIKey of 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene?
The InChIKey is JPRYNFLVKHAHEI-OMBBQEDCSA-N. The full InChI is InChI=1S/C40H50N4/c1-9-25-29(13-5)37-23-38-30(14-6)26(10-2)35(42-38)21-18-22-36-28(12-4)32(16-8)40(44-36)24-39-31(15-7)27(11-3)34(43-39)20-17-19-33(25)41-37/h17-24,41-42H,9-16H2,1-8H3/b19-17-,20-17-,21-18+,22-18-,33-19+,34-20+,35-21+,36-22+,37-23+,38-23-,39-24+,40-24+.
What are the key properties of 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene?
4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene has a molecular weight of 586.87 g/mol, XLogP of 11.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene is sourced from PubChem (CID 14775595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).