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

C34H14F6N6 — CID 58012958

IUPAC10-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
SMILES[C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C34H14F6N6/c1-41-45-29-25-15-19(17-6-10-21(11-7-17)33(35,36)37)8-12-23(25)27-31(29)44-28-24-13-9-20(16-26(24)30(46-42-2)32(28)43-27)18-4-3-5-22(14-18)34(38,39)40/h3-16H/b45-29-,46-30+
InChIKeyCDVYEULJXXFKMO-RCKXDGJVSA-N
MW620.52 g/mol
LogP8.81
Rot. Bonds2

About 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

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 (PubChem CID 58012958) has the molecular formula C34H14F6N6 and a molecular weight of 620.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID58012958
Molecular FormulaC34H14F6N6
Molecular Weight620.52 g/mol
Exact Mass620.12
IUPAC Name10-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
SMILES[C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C34H14F6N6/c1-41-45-29-25-15-19(17-6-10-21(11-7-17)33(35,36)37)8-12-23(25)27-31(29)44-28-24-13-9-20(16-26(24)30(46-42-2)32(28)43-27)18-4-3-5-22(14-18)34(38,39)40/h3-16H/b45-29-,46-30+
InChIKeyCDVYEULJXXFKMO-RCKXDGJVSA-N
XLogP8.81
TPSA59.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 58.81
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3nc12.
What is the InChIKey of 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?
The InChIKey is CDVYEULJXXFKMO-RCKXDGJVSA-N. The full InChI is InChI=1S/C34H14F6N6/c1-41-45-29-25-15-19(17-6-10-21(11-7-17)33(35,36)37)8-12-23(25)27-31(29)44-28-24-13-9-20(16-26(24)30(46-42-2)32(28)43-27)18-4-3-5-22(14-18)34(38,39)40/h3-16H/b45-29-,46-30+.
What are the key properties of 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?
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 has a molecular weight of 620.52 g/mol, XLogP of 8.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58012958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).