(9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene

C40H27N11 — CID 162471810

IUPAC(9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene
SMILESc1ccc2c(c1)C1/N=c3\[nH]/c(c4ccccc34)=N\C34/N=c5\[nH]/c(c6ccccc56)=N\C2(N=c2[nH]/c(c5ccccc25)=N\C(N3)c2ccccc24)N1
InChIInChI=1S/C40H27N11/c1-3-13-23-21(11-1)31-41-33(23)46-39-30-20-10-8-18-28(30)38(51-39)44-32-22-12-2-4-14-24(22)34(42-32)47-40(29-19-9-7-17-27(29)37(43-31)50-40)49-36-26-16-6-5-15-25(26)35(45-36)48-39/h1-20,37-38,50-51H,(H,41,43,46)(H,42,44,47)(H,45,48,49)
InChIKeyVWUAUMMQYNLTGS-UHFFFAOYSA-N
MW661.73 g/mol
LogP3.10
Rot. Bonds

About (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene

(9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene (PubChem CID 162471810) has the molecular formula C40H27N11 and a molecular weight of 661.73 g/mol. Its IUPAC name is (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene.

Molecular Properties

Compound Name(9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene
PubChem CID162471810
Molecular FormulaC40H27N11
Molecular Weight661.73 g/mol
Exact Mass661.25
IUPAC Name(9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene
SMILESc1ccc2c(c1)C1/N=c3\[nH]/c(c4ccccc34)=N\C34/N=c5\[nH]/c(c6ccccc56)=N\C2(N=c2[nH]/c(c5ccccc25)=N\C(N3)c2ccccc24)N1
InChIInChI=1S/C40H27N11/c1-3-13-23-21(11-1)31-41-33(23)46-39-30-20-10-8-18-28(30)38(51-39)44-32-22-12-2-4-14-24(22)34(42-32)47-40(29-19-9-7-17-27(29)37(43-31)50-40)49-36-26-16-6-5-15-25(26)35(45-36)48-39/h1-20,37-38,50-51H,(H,41,43,46)(H,42,44,47)(H,45,48,49)
InChIKeyVWUAUMMQYNLTGS-UHFFFAOYSA-N
XLogP3.10
TPSA145.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.73
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene?
The IUPAC name of (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene (CID 162471810) is (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene.
What is the SMILES notation for (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene?
The canonical SMILES for (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene is c1ccc2c(c1)C1/N=c3\[nH]/c(c4ccccc34)=N\C34/N=c5\[nH]/c(c6ccccc56)=N\C2(N=c2[nH]/c(c5ccccc25)=N\C(N3)c2ccccc24)N1.
What is the InChIKey of (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene?
The InChIKey is VWUAUMMQYNLTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N11/c1-3-13-23-21(11-1)31-41-33(23)46-39-30-20-10-8-18-28(30)38(51-39)44-32-22-12-2-4-14-24(22)34(42-32)47-40(29-19-9-7-17-27(29)37(43-31)50-40)49-36-26-16-6-5-15-25(26)35(45-36)48-39/h1-20,37-38,50-51H,(H,41,43,46)(H,42,44,47)(H,45,48,49).
What are the key properties of (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene?
(9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene has a molecular weight of 661.73 g/mol, XLogP of 3.10, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene is sourced from PubChem (CID 162471810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).