26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile

C25H6Cl2N14 — CID 143591812

IUPAC26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile
SMILESCC12C=C(Cl)C(Cl)=CC1=Nc1c(c3nc4nc(C#N)c(C#N)nc4nc3c3nc4nc(C#N)c(C#N)nc4nc13)N2
InChIInChI=1S/C25H6Cl2N14/c1-25-3-9(27)8(26)2-14(25)36-18-16-15(37-21-22(38-16)33-11(5-29)10(4-28)32-21)17-19(20(18)41-25)40-24-23(39-17)34-12(6-30)13(7-31)35-24/h2-3,41H,1H3
InChIKeyZAOBVZOOTKMTKI-UHFFFAOYSA-N
MW573.33 g/mol
LogP3.46
Rot. Bonds

About 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile

26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile (PubChem CID 143591812) has the molecular formula C25H6Cl2N14 and a molecular weight of 573.33 g/mol. Its IUPAC name is 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile.

Molecular Properties

Compound Name26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile
PubChem CID143591812
Molecular FormulaC25H6Cl2N14
Molecular Weight573.33 g/mol
Exact Mass572.03
IUPAC Name26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile
SMILESCC12C=C(Cl)C(Cl)=CC1=Nc1c(c3nc4nc(C#N)c(C#N)nc4nc3c3nc4nc(C#N)c(C#N)nc4nc13)N2
InChIInChI=1S/C25H6Cl2N14/c1-25-3-9(27)8(26)2-14(25)36-18-16-15(37-21-22(38-16)33-11(5-29)10(4-28)32-21)17-19(20(18)41-25)40-24-23(39-17)34-12(6-30)13(7-31)35-24/h2-3,41H,1H3
InChIKeyZAOBVZOOTKMTKI-UHFFFAOYSA-N
XLogP3.46
TPSA222.67 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile with MolForge

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Related Compounds

17,26,27-triisocyano-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,7,16-tricarbonitrile
CID 59342888
11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile
CID 87199494
27-fluoro-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene-6,7,16,17-tetracarbonitrile
CID 143591815
12-methyl-13-(methylideneamino)-3,5,8,10,15,17,20,22-octazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-6,7,18,19-tetracarbonitrile
CID 143591828
2-amino-6-chloro-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 87480995
2,3-di(propan-2-yloxy)pyrazino[2,3-b]pyrazine-6,7-dicarbonitrile
CID 15027060
3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile
CID 163593865
14,29-bis[2-tri(propan-2-yl)silylethynyl]-3,5,8,10,18,20,23,25-octazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene-6,7,21,22-tetracarbonitrile
CID 122226166
16,17-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11-tetracarbonitrile
CID 171445898
4,5,10,11-tetramethyl-19-(2,3,4,5,6-pentafluorophenyl)-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-18-carbonitrile
CID 170253127
5-chloro-6-methylsulfanylpyrazine-2,3-dicarbonitrile
CID 12873765
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile
CID 123955396

Frequently Asked Questions

What is the IUPAC name of 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile?
The IUPAC name of 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile (CID 143591812) is 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile.
What is the SMILES notation for 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile?
The canonical SMILES for 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile is CC12C=C(Cl)C(Cl)=CC1=Nc1c(c3nc4nc(C#N)c(C#N)nc4nc3c3nc4nc(C#N)c(C#N)nc4nc13)N2.
What is the InChIKey of 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile?
The InChIKey is ZAOBVZOOTKMTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H6Cl2N14/c1-25-3-9(27)8(26)2-14(25)36-18-16-15(37-21-22(38-16)33-11(5-29)10(4-28)32-21)17-19(20(18)41-25)40-24-23(39-17)34-12(6-30)13(7-31)35-24/h2-3,41H,1H3.
What are the key properties of 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile?
26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile has a molecular weight of 573.33 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 26,27-dichloro-29-methyl-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27-tetradecaene-6,7,16,17-tetracarbonitrile is sourced from PubChem (CID 143591812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).