13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile

C28H2F4N10 — CID 58084853

IUPAC13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1c(F)c(F)c2c4c(c(F)c(F)c-3c14)-c1nc3cc(C#N)c(C#N)cc3nc1-2
InChIInChI=1S/C28H2F4N10/c1-35-25-26(36-2)42-28-27(41-25)39-23-15-12-11-13(17(29)19(15)31)21-22(14(11)18(30)20(32)16(12)24(23)40-28)38-10-4-8(6-34)7(5-33)3-9(10)37-21/h3-4H
InChIKeyOIGPRWVWAZWVAH-UHFFFAOYSA-N
MW554.39 g/mol
LogP6.21
Rot. Bonds

About 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile

13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile (PubChem CID 58084853) has the molecular formula C28H2F4N10 and a molecular weight of 554.39 g/mol. Its IUPAC name is 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile.

Molecular Properties

Compound Name13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile
PubChem CID58084853
Molecular FormulaC28H2F4N10
Molecular Weight554.39 g/mol
Exact Mass554.04
IUPAC Name13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1c(F)c(F)c2c4c(c(F)c(F)c-3c14)-c1nc3cc(C#N)c(C#N)cc3nc1-2
InChIInChI=1S/C28H2F4N10/c1-35-25-26(36-2)42-28-27(41-25)39-23-15-12-11-13(17(29)19(15)31)21-22(14(11)18(30)20(32)16(12)24(23)40-28)38-10-4-8(6-34)7(5-33)3-9(10)37-21/h3-4H
InChIKeyOIGPRWVWAZWVAH-UHFFFAOYSA-N
XLogP6.21
TPSA133.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.39
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile?
The IUPAC name of 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile (CID 58084853) is 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile.
What is the SMILES notation for 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile?
The canonical SMILES for 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile is [C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1c(F)c(F)c2c4c(c(F)c(F)c-3c14)-c1nc3cc(C#N)c(C#N)cc3nc1-2.
What is the InChIKey of 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile?
The InChIKey is OIGPRWVWAZWVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H2F4N10/c1-35-25-26(36-2)42-28-27(41-25)39-23-15-12-11-13(17(29)19(15)31)21-22(14(11)18(30)20(32)16(12)24(23)40-28)38-10-4-8(6-34)7(5-33)3-9(10)37-21/h3-4H.
What are the key properties of 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile?
13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile has a molecular weight of 554.39 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,27,28-tetrafluoro-6,7-diisocyano-3,5,8,10,17,24-hexazaoctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2(11),3,5,7,9,12,14,16,18(23),19,21,24,26,29-pentadecaene-20,21-dicarbonitrile is sourced from PubChem (CID 58084853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).