2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene

C40H24N10 — CID 152743459

IUPAC2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene
SMILESC1=CC2=c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)C3C=CC=CC=73)-c3ccccc3-6)c3ccccc53)-c3ccccc3-4)C2C=C1
InChIInChI=1S/C40H24N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h1-21,24H,(H,41,46)(H,42,43,44,45,47,48,49,50)
InChIKeyKVKRZSBPIHSLLW-UHFFFAOYSA-N
MW644.70 g/mol
LogP5.79
Rot. Bonds

About 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene

2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene (PubChem CID 152743459) has the molecular formula C40H24N10 and a molecular weight of 644.70 g/mol. Its IUPAC name is 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene.

Molecular Properties

Compound Name2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene
PubChem CID152743459
Molecular FormulaC40H24N10
Molecular Weight644.70 g/mol
Exact Mass644.22
IUPAC Name2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene
SMILESC1=CC2=c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)C3C=CC=CC=73)-c3ccccc3-6)c3ccccc53)-c3ccccc3-4)C2C=C1
InChIInChI=1S/C40H24N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h1-21,24H,(H,41,46)(H,42,43,44,45,47,48,49,50)
InChIKeyKVKRZSBPIHSLLW-UHFFFAOYSA-N
XLogP5.79
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene?
The IUPAC name of 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene (CID 152743459) is 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene.
What is the SMILES notation for 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene?
The canonical SMILES for 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene is C1=CC2=c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)C3C=CC=CC=73)-c3ccccc3-6)c3ccccc53)-c3ccccc3-4)C2C=C1.
What is the InChIKey of 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene?
The InChIKey is KVKRZSBPIHSLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h1-21,24H,(H,41,46)(H,42,43,44,45,47,48,49,50).
What are the key properties of 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene?
2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene has a molecular weight of 644.70 g/mol, XLogP of 5.79, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,20,29,38,46,47,48,49,50-decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene is sourced from PubChem (CID 152743459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).