[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

C34H12F8N6 — CID 87431353

IUPAC[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
SMILESN#C/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/c35-25-11-17(33(37,38)39)3-7-19(25)15-1-5-21-23(9-15)27(45-13-43)31-29(21)47-32-28(46-14-44)24-10-16(2-6-22(24)30(32)48-31)20-8-4-18(12-26(20)36)34(40,41)42/h1-12H/b45-27+,46-28+
InChIKeyLWJGATLAVPOXEJ-XHVGDULWSA-N
MW656.50 g/mol
LogP8.38
Rot. Bonds2

About [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

[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 (PubChem CID 87431353) has the molecular formula C34H12F8N6 and a molecular weight of 656.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87431353
Molecular FormulaC34H12F8N6
Molecular Weight656.50 g/mol
Exact Mass656.10
IUPAC Name[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
SMILESN#C/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/c35-25-11-17(33(37,38)39)3-7-19(25)15-1-5-21-23(9-15)27(45-13-43)31-29(21)47-32-28(46-14-44)24-10-16(2-6-22(24)30(32)48-31)20-8-4-18(12-26(20)36)34(40,41)42/h1-12H/b45-27+,46-28+
InChIKeyLWJGATLAVPOXEJ-XHVGDULWSA-N
XLogP8.38
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.50
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is N#C/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 [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?
The InChIKey is LWJGATLAVPOXEJ-XHVGDULWSA-N. The full InChI is InChI=1S/C34H12F8N6/c35-25-11-17(33(37,38)39)3-7-19(25)15-1-5-21-23(9-15)27(45-13-43)31-29(21)47-32-28(46-14-44)24-10-16(2-6-22(24)30(32)48-31)20-8-4-18(12-26(20)36)34(40,41)42/h1-12H/b45-27+,46-28+.
What are the key properties of [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?
[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 has a molecular weight of 656.50 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87431353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).