5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile

C28H10F6N8O2 — CID 59650482

IUPAC5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile
SMILES[C-]#[N+]c1nc2c(nc1C#N)c1nc(C(F)(F)F)c(C(F)(F)F)nc1c1nc(Oc3ccccc3)c(Oc3ccccc3)nc21
InChIInChI=1S/C28H10F6N8O2/c1-36-24-15(12-35)37-16-17-18(39-23(28(32,33)34)22(38-17)27(29,30)31)20-21(19(16)40-24)42-26(44-14-10-6-3-7-11-14)25(41-20)43-13-8-4-2-5-9-13/h2-11H
InChIKeyBUQVKIUAHQSOSO-UHFFFAOYSA-N
MW604.43 g/mol
LogP7.56
Rot. Bonds4

About 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile

5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile (PubChem CID 59650482) has the molecular formula C28H10F6N8O2 and a molecular weight of 604.43 g/mol. Its IUPAC name is 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile.

Molecular Properties

Compound Name5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile
PubChem CID59650482
Molecular FormulaC28H10F6N8O2
Molecular Weight604.43 g/mol
Exact Mass604.08
IUPAC Name5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile
SMILES[C-]#[N+]c1nc2c(nc1C#N)c1nc(C(F)(F)F)c(C(F)(F)F)nc1c1nc(Oc3ccccc3)c(Oc3ccccc3)nc21
InChIInChI=1S/C28H10F6N8O2/c1-36-24-15(12-35)37-16-17-18(39-23(28(32,33)34)22(38-17)27(29,30)31)20-21(19(16)40-24)42-26(44-14-10-6-3-7-11-14)25(41-20)43-13-8-4-2-5-9-13/h2-11H
InChIKeyBUQVKIUAHQSOSO-UHFFFAOYSA-N
XLogP7.56
TPSA123.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.43
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile?
The IUPAC name of 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile (CID 59650482) is 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile.
What is the SMILES notation for 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile?
The canonical SMILES for 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile is [C-]#[N+]c1nc2c(nc1C#N)c1nc(C(F)(F)F)c(C(F)(F)F)nc1c1nc(Oc3ccccc3)c(Oc3ccccc3)nc21.
What is the InChIKey of 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile?
The InChIKey is BUQVKIUAHQSOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10F6N8O2/c1-36-24-15(12-35)37-16-17-18(39-23(28(32,33)34)22(38-17)27(29,30)31)20-21(19(16)40-24)42-26(44-14-10-6-3-7-11-14)25(41-20)43-13-8-4-2-5-9-13/h2-11H.
What are the key properties of 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile?
5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile has a molecular weight of 604.43 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile is sourced from PubChem (CID 59650482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).