[(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide

C26H6F4N8 — CID 123921491

IUPAC[(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1/c2cc(F)ccc2c2nc3c(F)c4nc5/c(=N/C#N)c6cc(F)ccc6c5nc4c(F)c3nc12
InChIInChI=1S/C26H6F4N8/c1-32-38-20-14-7-10(28)3-5-12(14)19-26(20)37-24-16(30)21-23(15(29)22(24)35-19)36-25-17(33-8-31)13-6-9(27)2-4-11(13)18(25)34-21/h2-7H/b33-17+,38-20-
InChIKeyKNTVMYVYWFJBDX-SUCCVFEKSA-N
MW506.38 g/mol
LogP4.73
Rot. Bonds

About [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide

[(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide (PubChem CID 123921491) has the molecular formula C26H6F4N8 and a molecular weight of 506.38 g/mol. Its IUPAC name is [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide.

Molecular Properties

Compound Name[(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide
PubChem CID123921491
Molecular FormulaC26H6F4N8
Molecular Weight506.38 g/mol
Exact Mass506.07
IUPAC Name[(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1/c2cc(F)ccc2c2nc3c(F)c4nc5/c(=N/C#N)c6cc(F)ccc6c5nc4c(F)c3nc12
InChIInChI=1S/C26H6F4N8/c1-32-38-20-14-7-10(28)3-5-12(14)19-26(20)37-24-16(30)21-23(15(29)22(24)35-19)36-25-17(33-8-31)13-6-9(27)2-4-11(13)18(25)34-21/h2-7H/b33-17+,38-20-
InChIKeyKNTVMYVYWFJBDX-SUCCVFEKSA-N
XLogP4.73
TPSA104.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide with MolForge

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Related Compounds

(26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide
CID 87431344
[(6E)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123582649
[(20E)-20-isocyanoimino-16,17-bis(4-methylphenyl)-6,7-bis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-ylidene]cyanamide
CID 172917897
[(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide
CID 123848919
[2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91155803
(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-8,22-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-8,23-difluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9-(4-methylphenyl)-23-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3(15),4,6(11),7,9,13,16,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;[(26E)-26-isocyanoimino-23-(4-methylphenyl)-9-[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide
CID 172971870
[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91363734
7,17-bis[3-fluoro-5-(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine
CID 58012976
[(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123966900
[20-cyanoimino-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
CID 87431353
[6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 90740041
(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-9,23-difluoro-4,14,18-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),21(26),22,24-tridecaen-20-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-9,23-difluoro-4,14,28-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-26-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-9-methyl-23-(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),2,4,6(11),7,9,13,15,18,21(26),22,24,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9-methyl-23-(trifluoromethyl)-4,14,28-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;[(12E)-12-[cyano(isocyano)methylidene]-4,14,18-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(28),2,4,6,8,10,13,15,17,19(27),21,23,25-tridecaen-20-ylidene]cyanamide;(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-4,14,28-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6,8,10,13,15,17,19(27),20,22,24-tridecaen-26-ylidene]-2-isocyanoacetonitrile;[(12E)-9,23-difluoro-12-isocyanoimino-4,14,28-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-26-ylidene]cyanamide;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(12E)-12-isocyanoimino-9-methyl-23-(trifluoromethyl)-4,14,28-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-26-ylidene]cyanamide;[(12E)-12-isocyanoimino-4,14,28-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6,8,10,13,15,17,19(27),20,22,24-tridecaen-26-ylidene]cyanamide;(2Z)-2-isocyano-2-[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]acetonitrile;[(26E)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide
CID 172917987

Frequently Asked Questions

What is the IUPAC name of [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide?
The IUPAC name of [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide (CID 123921491) is [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide.
What is the SMILES notation for [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide?
The canonical SMILES for [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide is [C-]#[N+]/N=c1/c2cc(F)ccc2c2nc3c(F)c4nc5/c(=N/C#N)c6cc(F)ccc6c5nc4c(F)c3nc12.
What is the InChIKey of [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide?
The InChIKey is KNTVMYVYWFJBDX-SUCCVFEKSA-N. The full InChI is InChI=1S/C26H6F4N8/c1-32-38-20-14-7-10(28)3-5-12(14)19-26(20)37-24-16(30)21-23(15(29)22(24)35-19)36-25-17(33-8-31)13-6-9(27)2-4-11(13)18(25)34-21/h2-7H/b33-17+,38-20-.
What are the key properties of [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide?
[(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide has a molecular weight of 506.38 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide is sourced from PubChem (CID 123921491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).