6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile

C30F6N12 — CID 166870582

IUPAC6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile
SMILESN#Cc1c(F)c(F)c(C#N)c2nc3c(nc12)c1nc2c(C#N)c(F)c(F)c(C#N)c2nc1c1nc2c(C#N)c(F)c(F)c(C#N)c2nc31
InChIInChI=1S/C30F6N12/c31-13-7(1-37)19-20(8(2-38)14(13)32)44-26-25(43-19)27-29(47-22-10(4-40)16(34)15(33)9(3-39)21(22)45-27)30-28(26)46-23-11(5-41)17(35)18(36)12(6-42)24(23)48-30
InChIKeyKDBFBKMIAQASBT-UHFFFAOYSA-N
MW642.40 g/mol
LogP5.04
Rot. Bonds

About 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile

6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile (PubChem CID 166870582) has the molecular formula C30F6N12 and a molecular weight of 642.40 g/mol. Its IUPAC name is 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile.

Molecular Properties

Compound Name6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile
PubChem CID166870582
Molecular FormulaC30F6N12
Molecular Weight642.40 g/mol
Exact Mass642.03
IUPAC Name6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile
SMILESN#Cc1c(F)c(F)c(C#N)c2nc3c(nc12)c1nc2c(C#N)c(F)c(F)c(C#N)c2nc1c1nc2c(C#N)c(F)c(F)c(C#N)c2nc31
InChIInChI=1S/C30F6N12/c31-13-7(1-37)19-20(8(2-38)14(13)32)44-26-25(43-19)27-29(47-22-10(4-40)16(34)15(33)9(3-39)21(22)45-27)30-28(26)46-23-11(5-41)17(35)18(36)12(6-42)24(23)48-30
InChIKeyKDBFBKMIAQASBT-UHFFFAOYSA-N
XLogP5.04
TPSA220.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile?
The IUPAC name of 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile (CID 166870582) is 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile.
What is the SMILES notation for 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile?
The canonical SMILES for 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile is N#Cc1c(F)c(F)c(C#N)c2nc3c(nc12)c1nc2c(C#N)c(F)c(F)c(C#N)c2nc1c1nc2c(C#N)c(F)c(F)c(C#N)c2nc31.
What is the InChIKey of 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile?
The InChIKey is KDBFBKMIAQASBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30F6N12/c31-13-7(1-37)19-20(8(2-38)14(13)32)44-26-25(43-19)27-29(47-22-10(4-40)16(34)15(33)9(3-39)21(22)45-27)30-28(26)46-23-11(5-41)17(35)18(36)12(6-42)24(23)48-30.
What are the key properties of 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile?
6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile has a molecular weight of 642.40 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile is sourced from PubChem (CID 166870582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).