7-(3-fluoro-5-methylphenyl)-17-[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

C34H15F5N6 — CID 172918831

IUPAC7-(3-fluoro-5-methylphenyl)-17-[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
SMILES[C-]#[N+]/N=c1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(C)cc(F)c5)ccc4c3nc12
InChIInChI=1S/C34H15F5N6/c1-16-8-19(11-22(35)9-16)17-4-6-24-26(13-17)30(44-40-2)32-28(24)42-33-29(43-32)25-7-5-18(14-27(25)31(33)45-41-3)20-10-21(34(37,38)39)15-23(36)12-20/h4-15H,1H3/b44-30+,45-31-
InChIKeyFPOXKSVLRKGWNF-DJCAIIMKSA-N
MW602.53 g/mol
LogP8.37
Rot. Bonds2

About 7-(3-fluoro-5-methylphenyl)-17-[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

7-(3-fluoro-5-methylphenyl)-17-[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 (PubChem CID 172918831) has the molecular formula C34H15F5N6 and a molecular weight of 602.53 g/mol. Its IUPAC name is 7-(3-fluoro-5-methylphenyl)-17-[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.

Molecular Properties

Compound Name7-(3-fluoro-5-methylphenyl)-17-[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
PubChem CID172918831
Molecular FormulaC34H15F5N6
Molecular Weight602.53 g/mol
Exact Mass602.13
IUPAC Name7-(3-fluoro-5-methylphenyl)-17-[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
SMILES[C-]#[N+]/N=c1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(C)cc(F)c5)ccc4c3nc12
InChIInChI=1S/C34H15F5N6/c1-16-8-19(11-22(35)9-16)17-4-6-24-26(13-17)30(44-40-2)32-28(24)42-33-29(43-32)25-7-5-18(14-27(25)31(33)45-41-3)20-10-21(34(37,38)39)15-23(36)12-20/h4-15H,1H3/b44-30+,45-31-
InChIKeyFPOXKSVLRKGWNF-DJCAIIMKSA-N
XLogP8.37
TPSA59.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-5-methylphenyl)-17-[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?
The IUPAC name of 7-(3-fluoro-5-methylphenyl)-17-[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 172918831) is 7-(3-fluoro-5-methylphenyl)-17-[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.
What is the SMILES notation for 7-(3-fluoro-5-methylphenyl)-17-[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?
The canonical SMILES for 7-(3-fluoro-5-methylphenyl)-17-[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 is [C-]#[N+]/N=c1/c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(C)cc(F)c5)ccc4c3nc12.
What is the InChIKey of 7-(3-fluoro-5-methylphenyl)-17-[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?
The InChIKey is FPOXKSVLRKGWNF-DJCAIIMKSA-N. The full InChI is InChI=1S/C34H15F5N6/c1-16-8-19(11-22(35)9-16)17-4-6-24-26(13-17)30(44-40-2)32-28(24)42-33-29(43-32)25-7-5-18(14-27(25)31(33)45-41-3)20-10-21(34(37,38)39)15-23(36)12-20/h4-15H,1H3/b44-30+,45-31-.
What are the key properties of 7-(3-fluoro-5-methylphenyl)-17-[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?
7-(3-fluoro-5-methylphenyl)-17-[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 has a molecular weight of 602.53 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-5-methylphenyl)-17-[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 is sourced from PubChem (CID 172918831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).