7,17-bis[3,5-bis(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

C36H12F12N6 — CID 58012956

IUPAC7,17-bis[3,5-bis(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(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C36H12F12N6/c1-49-53-29-25-11-15(17-7-19(33(37,38)39)13-20(8-17)34(40,41)42)3-5-23(25)27-31(29)51-28-24-6-4-16(12-26(24)30(54-50-2)32(28)52-27)18-9-21(35(43,44)45)14-22(10-18)36(46,47)48/h3-14H/b53-29-,54-30+
InChIKeyJYSJAECHKZIPMU-FNURPJMUSA-N
MW756.51 g/mol
LogP10.84
Rot. Bonds2

About 7,17-bis[3,5-bis(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

7,17-bis[3,5-bis(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 58012956) has the molecular formula C36H12F12N6 and a molecular weight of 756.51 g/mol. Its IUPAC name is 7,17-bis[3,5-bis(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 Name7,17-bis[3,5-bis(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 CID58012956
Molecular FormulaC36H12F12N6
Molecular Weight756.51 g/mol
Exact Mass756.09
IUPAC Name7,17-bis[3,5-bis(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(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C36H12F12N6/c1-49-53-29-25-11-15(17-7-19(33(37,38)39)13-20(8-17)34(40,41)42)3-5-23(25)27-31(29)51-28-24-6-4-16(12-26(24)30(54-50-2)32(28)52-27)18-9-21(35(43,44)45)14-22(10-18)36(46,47)48/h3-14H/b53-29-,54-30+
InChIKeyJYSJAECHKZIPMU-FNURPJMUSA-N
XLogP10.84
TPSA59.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.51
LogP ≤ 510.84
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'}

Analyze 7,17-bis[3,5-bis(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 with MolForge

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Related Compounds

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CID 132550769
13,25-Ditert-butyl-5,6,7,8-tetrafluoro-3,10-diazaoctacyclo[14.12.1.117,24.02,11.04,9.012,29.018,23.028,30]triaconta-1(29),2(11),3,5,7,9,12,14,16,18,20,22,24,26,28(30)-pentadecaene
CID 162416642
2,12-Diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
CID 11032495
2,3,5,6-Tetrakis[4-(trifluoromethyl)phenyl]pyrazine
CID 132966316
2,3,5,6-Tetrakis[3-(trifluoromethyl)phenyl]pyrazine
CID 132966319
8,11-Bis[4-(trifluoromethyl)phenyl]acenaphthyleno[1,2-b]quinoxaline
CID 57894858
2-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)-5,5-bis(trifluoromethyl)indeno[1,2-b]pyridine
CID 57953143
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
[(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-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 58012959
[(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(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 58012960
[(20E)-7,17-bis[2-fluoro-4-(trifluoromethyl)phenyl]-20-isocyanoimino-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 58012961
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis[4-fluoro-3-(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]-2-isocyanoacetonitrile
CID 58012962

Frequently Asked Questions

What is the IUPAC name of 7,17-bis[3,5-bis(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 7,17-bis[3,5-bis(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 58012956) is 7,17-bis[3,5-bis(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 7,17-bis[3,5-bis(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 7,17-bis[3,5-bis(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(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3nc12.
What is the InChIKey of 7,17-bis[3,5-bis(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 JYSJAECHKZIPMU-FNURPJMUSA-N. The full InChI is InChI=1S/C36H12F12N6/c1-49-53-29-25-11-15(17-7-19(33(37,38)39)13-20(8-17)34(40,41)42)3-5-23(25)27-31(29)51-28-24-6-4-16(12-26(24)30(54-50-2)32(28)52-27)18-9-21(35(43,44)45)14-22(10-18)36(46,47)48/h3-14H/b53-29-,54-30+.
What are the key properties of 7,17-bis[3,5-bis(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?
7,17-bis[3,5-bis(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 756.51 g/mol, XLogP of 10.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis[3,5-bis(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 58012956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).