[20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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

C34H14F6N6O2 — CID 90382259

IUPAC[20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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
SMILESN#C/N=c1\c2cc(-c3cccc(OC(F)(F)F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cccc(OC(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C34H14F6N6O2/c35-33(36,37)47-21-5-1-3-17(11-21)19-7-9-23-25(13-19)27(43-15-41)31-29(23)45-32-28(44-16-42)26-14-20(8-10-24(26)30(32)46-31)18-4-2-6-22(12-18)48-34(38,39)40/h1-14H/b43-27+,44-28+
InChIKeyBPZIOHNJOHUAIN-GCQSSKKOSA-N
MW652.51 g/mol
LogP7.86
Rot. Bonds4

About [20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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

[20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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 (PubChem CID 90382259) has the molecular formula C34H14F6N6O2 and a molecular weight of 652.51 g/mol. Its IUPAC name is [20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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.

Molecular Properties

Compound Name[20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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
PubChem CID90382259
Molecular FormulaC34H14F6N6O2
Molecular Weight652.51 g/mol
Exact Mass652.11
IUPAC Name[20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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
SMILESN#C/N=c1\c2cc(-c3cccc(OC(F)(F)F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cccc(OC(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C34H14F6N6O2/c35-33(36,37)47-21-5-1-3-17(11-21)19-7-9-23-25(13-19)27(43-15-41)31-29(23)45-32-28(44-16-42)26-14-20(8-10-24(26)30(32)46-31)18-4-2-6-22(12-18)48-34(38,39)40/h1-14H/b43-27+,44-28+
InChIKeyBPZIOHNJOHUAIN-GCQSSKKOSA-N
XLogP7.86
TPSA116.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.51
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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?
The IUPAC name of [20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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 90382259) is [20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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.
What is the SMILES notation for [20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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?
The canonical SMILES for [20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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 is N#C/N=c1\c2cc(-c3cccc(OC(F)(F)F)c3)ccc2c2nc3/c(=N/C#N)c4cc(-c5cccc(OC(F)(F)F)c5)ccc4c3nc12.
What is the InChIKey of [20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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?
The InChIKey is BPZIOHNJOHUAIN-GCQSSKKOSA-N. The full InChI is InChI=1S/C34H14F6N6O2/c35-33(36,37)47-21-5-1-3-17(11-21)19-7-9-23-25(13-19)27(43-15-41)31-29(23)45-32-28(44-16-42)26-14-20(8-10-24(26)30(32)46-31)18-4-2-6-22(12-18)48-34(38,39)40/h1-14H/b43-27+,44-28+.
What are the key properties of [20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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?
[20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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 has a molecular weight of 652.51 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [20-cyanoimino-7,17-bis[3-(trifluoromethoxy)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 is sourced from PubChem (CID 90382259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).