10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine

C34H14F6N6O2 — CID 58013047

IUPAC10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine
SMILES[C-]#[N+]/N=c1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(OC(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C34H14F6N6O2/c1-41-45-29-25-15-19(17-5-3-7-21(13-17)47-33(35,36)37)9-11-23(25)27-31(29)43-28-24-12-10-20(16-26(24)30(46-42-2)32(28)44-27)18-6-4-8-22(14-18)48-34(38,39)40/h3-16H/b45-29-,46-30+
InChIKeyHCTGCHHATWBBRV-RCKXDGJVSA-N
MW652.51 g/mol
LogP8.57
Rot. Bonds4

About 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine

10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine (PubChem CID 58013047) has the molecular formula C34H14F6N6O2 and a molecular weight of 652.51 g/mol. Its IUPAC name is 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine.

Molecular Properties

Compound Name10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine
PubChem CID58013047
Molecular FormulaC34H14F6N6O2
Molecular Weight652.51 g/mol
Exact Mass652.11
IUPAC Name10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine
SMILES[C-]#[N+]/N=c1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(OC(F)(F)F)c5)ccc4c3nc12
InChIInChI=1S/C34H14F6N6O2/c1-41-45-29-25-15-19(17-5-3-7-21(13-17)47-33(35,36)37)9-11-23(25)27-31(29)43-28-24-12-10-20(16-26(24)30(46-42-2)32(28)44-27)18-6-4-8-22(14-18)48-34(38,39)40/h3-16H/b45-29-,46-30+
InChIKeyHCTGCHHATWBBRV-RCKXDGJVSA-N
XLogP8.57
TPSA77.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.51
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine?
The IUPAC name of 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine (CID 58013047) is 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine.
What is the SMILES notation for 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine?
The canonical SMILES for 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine is [C-]#[N+]/N=c1/c2cc(-c3cccc(OC(F)(F)F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(OC(F)(F)F)c5)ccc4c3nc12.
What is the InChIKey of 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine?
The InChIKey is HCTGCHHATWBBRV-RCKXDGJVSA-N. The full InChI is InChI=1S/C34H14F6N6O2/c1-41-45-29-25-15-19(17-5-3-7-21(13-17)47-33(35,36)37)9-11-23(25)27-31(29)43-28-24-12-10-20(16-26(24)30(46-42-2)32(28)44-27)18-6-4-8-22(14-18)48-34(38,39)40/h3-16H/b45-29-,46-30+.
What are the key properties of 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine?
10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine has a molecular weight of 652.51 g/mol, XLogP of 8.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethoxy)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-nonaene-10,20-diimine is sourced from PubChem (CID 58013047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).