2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine

C41H30N8O — CID 167387676

IUPAC2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine
SMILESNCCc1ccc(Oc2cccc3c2C2NC4=C/C(=N\c5[nH]c(c6ccccc56)/N=C5\N=C(/N=C/3N2)c2ccccc25)c2ccccc24)cc1
InChIInChI=1S/C41H30N8O/c42-21-20-23-16-18-24(19-17-23)50-34-15-7-14-31-35(34)41-44-33-22-32(25-8-1-2-9-26(25)33)43-36-27-10-3-4-11-28(27)37(45-36)46-38-29-12-5-6-13-30(29)39(47-38)48-40(31)49-41/h1-19,22,41,44-45H,20-21,42H2,(H,46,47,48,49)/b43-32+
InChIKeyDRSVFHQXDBDVPD-WUGRJRDASA-N
MW650.75 g/mol
LogP7.43
Rot. Bonds4

About 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine

2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine (PubChem CID 167387676) has the molecular formula C41H30N8O and a molecular weight of 650.75 g/mol. Its IUPAC name is 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine
PubChem CID167387676
Molecular FormulaC41H30N8O
Molecular Weight650.75 g/mol
Exact Mass650.25
IUPAC Name2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine
SMILESNCCc1ccc(Oc2cccc3c2C2NC4=C/C(=N\c5[nH]c(c6ccccc56)/N=C5\N=C(/N=C/3N2)c2ccccc25)c2ccccc24)cc1
InChIInChI=1S/C41H30N8O/c42-21-20-23-16-18-24(19-17-23)50-34-15-7-14-31-35(34)41-44-33-22-32(25-8-1-2-9-26(25)33)43-36-27-10-3-4-11-28(27)37(45-36)46-38-29-12-5-6-13-30(29)39(47-38)48-40(31)49-41/h1-19,22,41,44-45H,20-21,42H2,(H,46,47,48,49)/b43-32+
InChIKeyDRSVFHQXDBDVPD-WUGRJRDASA-N
XLogP7.43
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine?
The IUPAC name of 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine (CID 167387676) is 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine?
The canonical SMILES for 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine is NCCc1ccc(Oc2cccc3c2C2NC4=C/C(=N\c5[nH]c(c6ccccc56)/N=C5\N=C(/N=C/3N2)c2ccccc25)c2ccccc24)cc1.
What is the InChIKey of 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine?
The InChIKey is DRSVFHQXDBDVPD-WUGRJRDASA-N. The full InChI is InChI=1S/C41H30N8O/c42-21-20-23-16-18-24(19-17-23)50-34-15-7-14-31-35(34)41-44-33-22-32(25-8-1-2-9-26(25)33)43-36-27-10-3-4-11-28(27)37(45-36)46-38-29-12-5-6-13-30(29)39(47-38)48-40(31)49-41/h1-19,22,41,44-45H,20-21,42H2,(H,46,47,48,49)/b43-32+.
What are the key properties of 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine?
2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine has a molecular weight of 650.75 g/mol, XLogP of 7.43, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine is sourced from PubChem (CID 167387676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).