14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile

C30F6N12 — CID 58084852

IUPAC14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])c1c2c(F)c(F)c(F)c4c5nc6nc(C#N)c(C#N)nc6nc5c(c5c(F)c(F)c(F)c3c51)c42
InChIInChI=1S/C30F6N12/c1-39-25-26(40-2)48-30-29(47-25)44-22-12-8-9(15(31)20(36)18(34)14(8)24(22)46-30)11-7-10(12)16(32)19(35)17(33)13(7)23-21(11)43-27-28(45-23)42-6(4-38)5(3-37)41-27
InChIKeyITQOMRZIGBTLHC-UHFFFAOYSA-N
MW642.40 g/mol
LogP6.63
Rot. Bonds

About 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile

14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile (PubChem CID 58084852) has the molecular formula C30F6N12 and a molecular weight of 642.40 g/mol. Its IUPAC name is 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile.

Molecular Properties

Compound Name14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile
PubChem CID58084852
Molecular FormulaC30F6N12
Molecular Weight642.40 g/mol
Exact Mass642.03
IUPAC Name14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])c1c2c(F)c(F)c(F)c4c5nc6nc(C#N)c(C#N)nc6nc5c(c5c(F)c(F)c(F)c3c51)c42
InChIInChI=1S/C30F6N12/c1-39-25-26(40-2)48-30-29(47-25)44-22-12-8-9(15(31)20(36)18(34)14(8)24(22)46-30)11-7-10(12)16(32)19(35)17(33)13(7)23-21(11)43-27-28(45-23)42-6(4-38)5(3-37)41-27
InChIKeyITQOMRZIGBTLHC-UHFFFAOYSA-N
XLogP6.63
TPSA159.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.40
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile?
The IUPAC name of 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile (CID 58084852) is 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile.
What is the SMILES notation for 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile?
The canonical SMILES for 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile is [C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])c1c2c(F)c(F)c(F)c4c5nc6nc(C#N)c(C#N)nc6nc5c(c5c(F)c(F)c(F)c3c51)c42.
What is the InChIKey of 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile?
The InChIKey is ITQOMRZIGBTLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30F6N12/c1-39-25-26(40-2)48-30-29(47-25)44-22-12-8-9(15(31)20(36)18(34)14(8)24(22)46-30)11-7-10(12)16(32)19(35)17(33)13(7)23-21(11)43-27-28(45-23)42-6(4-38)5(3-37)41-27.
What are the key properties of 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile?
14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile has a molecular weight of 642.40 g/mol, XLogP of 6.63, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15,16,30,31,32-hexafluoro-23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(33),2(34),3,5,7,9,11,13,15,17,19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile is sourced from PubChem (CID 58084852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).