[(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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

C34H12F8N6 — CID 58012961

IUPAC[(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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
SMILES[C-]#[N+]/N=c1\c2cc(-c3ccc(C(F)(F)F)cc3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5F)ccc4c3nc12
InChIInChI=1S/C34H12F8N6/c1-44-48-30-24-11-16(20-9-5-18(13-26(20)36)34(40,41)42)3-7-22(24)29-32(30)47-28-21-6-2-15(10-23(21)27(45-14-43)31(28)46-29)19-8-4-17(12-25(19)35)33(37,38)39/h2-13H/b45-27+,48-30+
InChIKeyWFXSMUKLONZYSW-HNOOPCFPSA-N
MW656.50 g/mol
LogP8.73
Rot. Bonds2

About [(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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

[(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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 (PubChem CID 58012961) has the molecular formula C34H12F8N6 and a molecular weight of 656.50 g/mol. Its IUPAC name is [(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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.

Molecular Properties

Compound Name[(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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
PubChem CID58012961
Molecular FormulaC34H12F8N6
Molecular Weight656.50 g/mol
Exact Mass656.10
IUPAC Name[(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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
SMILES[C-]#[N+]/N=c1\c2cc(-c3ccc(C(F)(F)F)cc3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5F)ccc4c3nc12
InChIInChI=1S/C34H12F8N6/c1-44-48-30-24-11-16(20-9-5-18(13-26(20)36)34(40,41)42)3-7-22(24)29-32(30)47-28-21-6-2-15(10-23(21)27(45-14-43)31(28)46-29)19-8-4-17(12-25(19)35)33(37,38)39/h2-13H/b45-27+,48-30+
InChIKeyWFXSMUKLONZYSW-HNOOPCFPSA-N
XLogP8.73
TPSA78.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.50
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

13,25-Ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene
CID 162416642
7,17-bis[3,5-bis(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 58012956
10-N,20-N-diisocyano-7-[3-(trifluoromethyl)phenyl]-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
CID 58012958
[(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-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 58012959
[(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(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 58012960
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis[4-fluoro-3-(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
CID 58012962
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,16-bis[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
CID 58012963
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-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]-2-isocyanoacetonitrile
CID 58012964
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-difluoro-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
CID 58012965
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-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
CID 58012966
[(20E)-20-isocyanoimino-6,7,16,17-tetrakis[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-10-ylidene]cyanamide
CID 58012967
[(20E)-20-isocyanoimino-6,16-bis[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 58012968

Frequently Asked Questions

What is the IUPAC name of [(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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?
The IUPAC name of [(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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 58012961) is [(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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.
What is the SMILES notation for [(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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?
The canonical SMILES for [(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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 is [C-]#[N+]/N=c1\c2cc(-c3ccc(C(F)(F)F)cc3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5F)ccc4c3nc12.
What is the InChIKey of [(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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?
The InChIKey is WFXSMUKLONZYSW-HNOOPCFPSA-N. The full InChI is InChI=1S/C34H12F8N6/c1-44-48-30-24-11-16(20-9-5-18(13-26(20)36)34(40,41)42)3-7-22(24)29-32(30)47-28-21-6-2-15(10-23(21)27(45-14-43)31(28)46-29)19-8-4-17(12-25(19)35)33(37,38)39/h2-13H/b45-27+,48-30+.
What are the key properties of [(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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?
[(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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 has a molecular weight of 656.50 g/mol, XLogP of 8.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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 is sourced from PubChem (CID 58012961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).