20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene

C46H30N6 — CID 173131489

IUPAC20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
SMILESc1ccc(C2=c3[nH]c(c4ccccc34)=C(c3ccccc3)c3[nH]c(c4ccccc34)N=c3[nH]c(c4ccccc34)=Nc3[nH]c2c2ccccc32)cc1
InChIInChI=1S/C46H30N6/c1-3-15-27(16-4-1)37-39-29-19-7-8-20-30(29)40(47-39)38(28-17-5-2-6-18-28)42-32-22-10-12-24-34(32)44(49-42)51-46-36-26-14-13-25-35(36)45(52-46)50-43-33-23-11-9-21-31(33)41(37)48-43/h1-26,47H,(H3,48,49,50,51,52)
InChIKeyWLKFBQVDJIYTNL-UHFFFAOYSA-N
MW666.79 g/mol
LogP8.32
Rot. Bonds2

About 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene

20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene (PubChem CID 173131489) has the molecular formula C46H30N6 and a molecular weight of 666.79 g/mol. Its IUPAC name is 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene.

Molecular Properties

Compound Name20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
PubChem CID173131489
Molecular FormulaC46H30N6
Molecular Weight666.79 g/mol
Exact Mass666.25
IUPAC Name20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
SMILESc1ccc(C2=c3[nH]c(c4ccccc34)=C(c3ccccc3)c3[nH]c(c4ccccc34)N=c3[nH]c(c4ccccc34)=Nc3[nH]c2c2ccccc32)cc1
InChIInChI=1S/C46H30N6/c1-3-15-27(16-4-1)37-39-29-19-7-8-20-30(29)40(47-39)38(28-17-5-2-6-18-28)42-32-22-10-12-24-34(32)44(49-42)51-46-36-26-14-13-25-35(36)45(52-46)50-43-33-23-11-9-21-31(33)41(37)48-43/h1-26,47H,(H3,48,49,50,51,52)
InChIKeyWLKFBQVDJIYTNL-UHFFFAOYSA-N
XLogP8.32
TPSA87.88 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
The IUPAC name of 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene (CID 173131489) is 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene.
What is the SMILES notation for 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
The canonical SMILES for 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene is c1ccc(C2=c3[nH]c(c4ccccc34)=C(c3ccccc3)c3[nH]c(c4ccccc34)N=c3[nH]c(c4ccccc34)=Nc3[nH]c2c2ccccc32)cc1.
What is the InChIKey of 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
The InChIKey is WLKFBQVDJIYTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6/c1-3-15-27(16-4-1)37-39-29-19-7-8-20-30(29)40(47-39)38(28-17-5-2-6-18-28)42-32-22-10-12-24-34(32)44(49-42)51-46-36-26-14-13-25-35(36)45(52-46)50-43-33-23-11-9-21-31(33)41(37)48-43/h1-26,47H,(H3,48,49,50,51,52).
What are the key properties of 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene?
20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene has a molecular weight of 666.79 g/mol, XLogP of 8.32, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene is sourced from PubChem (CID 173131489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).