[7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide

C35H15F12N5 — CID 162557013

IUPAC[7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide
SMILES[H]/N=c1\c2c(c3nc4/c(=N/C#N)c5cc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)ccc5c4nc13)C=CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C35H15F12N5/c36-32(37,38)18-5-16(6-19(11-18)33(39,40)41)14-1-3-22-24(9-14)26(49)30-28(22)52-31-27(50-13-48)25-10-15(2-4-23(25)29(31)51-30)17-7-20(34(42,43)44)12-21(8-17)35(45,46)47/h1-8,10-12,14,49H,9H2/b49-26+,50-27+
InChIKeyPPAOWOHTBKULIP-RUGJOULOSA-N
MW733.52 g/mol
LogP9.77
Rot. Bonds2

About [7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide

[7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide (PubChem CID 162557013) has the molecular formula C35H15F12N5 and a molecular weight of 733.52 g/mol. Its IUPAC name is [7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide.

Molecular Properties

Compound Name[7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide
PubChem CID162557013
Molecular FormulaC35H15F12N5
Molecular Weight733.52 g/mol
Exact Mass733.11
IUPAC Name[7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide
SMILES[H]/N=c1\c2c(c3nc4/c(=N/C#N)c5cc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)ccc5c4nc13)C=CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C35H15F12N5/c36-32(37,38)18-5-16(6-19(11-18)33(39,40)41)14-1-3-22-24(9-14)26(49)30-28(22)52-31-27(50-13-48)25-10-15(2-4-23(25)29(31)51-30)17-7-20(34(42,43)44)12-21(8-17)35(45,46)47/h1-8,10-12,14,49H,9H2/b49-26+,50-27+
InChIKeyPPAOWOHTBKULIP-RUGJOULOSA-N
XLogP9.77
TPSA85.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.52
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide?
The IUPAC name of [7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide (CID 162557013) is [7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide.
What is the SMILES notation for [7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide?
The canonical SMILES for [7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide is [H]/N=c1\c2c(c3nc4/c(=N/C#N)c5cc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)ccc5c4nc13)C=CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide?
The InChIKey is PPAOWOHTBKULIP-RUGJOULOSA-N. The full InChI is InChI=1S/C35H15F12N5/c36-32(37,38)18-5-16(6-19(11-18)33(39,40)41)14-1-3-22-24(9-14)26(49)30-28(22)52-31-27(50-13-48)25-10-15(2-4-23(25)29(31)51-30)17-7-20(34(42,43)44)12-21(8-17)35(45,46)47/h1-8,10-12,14,49H,9H2/b49-26+,50-27+.
What are the key properties of [7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide?
[7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide has a molecular weight of 733.52 g/mol, XLogP of 9.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7,17-bis[3,5-bis(trifluoromethyl)phenyl]-20-imino-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15-octaen-10-ylidene]cyanamide is sourced from PubChem (CID 162557013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).