4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile

C28H10F6N6 — CID 123607248

IUPAC4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc3nc(C(F)(F)F)nc4c(-c5ccc(C#N)cc5)cc5nc(C(F)(F)F)nc2c5c34)cc1
InChIInChI=1S/C28H10F6N6/c1-36-16-8-6-15(7-9-16)18-11-20-21-22-19(37-26(28(32,33)34)40-24(18)22)10-17(14-4-2-13(12-35)3-5-14)23(21)39-25(38-20)27(29,30)31/h2-11H
InChIKeyNBSAQZMIBDDBJC-UHFFFAOYSA-N
MW544.42 g/mol
LogP7.96
Rot. Bonds2

About 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile

4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile (PubChem CID 123607248) has the molecular formula C28H10F6N6 and a molecular weight of 544.42 g/mol. Its IUPAC name is 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile
PubChem CID123607248
Molecular FormulaC28H10F6N6
Molecular Weight544.42 g/mol
Exact Mass544.09
IUPAC Name4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc3nc(C(F)(F)F)nc4c(-c5ccc(C#N)cc5)cc5nc(C(F)(F)F)nc2c5c34)cc1
InChIInChI=1S/C28H10F6N6/c1-36-16-8-6-15(7-9-16)18-11-20-21-22-19(37-26(28(32,33)34)40-24(18)22)10-17(14-4-2-13(12-35)3-5-14)23(21)39-25(38-20)27(29,30)31/h2-11H
InChIKeyNBSAQZMIBDDBJC-UHFFFAOYSA-N
XLogP7.96
TPSA79.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.42
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile with MolForge

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Related Compounds

1,4,8-Trimethyl-12-quinolino[2,3-b]quinolinamine
CID 865238
N6-[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
CID 22643188
2,4-Diphenylbenzo(h)quinazoline
CID 3466745
1,3-Diaminonaphtho[2,3-f]quinazoline
CID 621415
4-N-phenyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,6-diamine
CID 145953301
7-(3-Isocyanophenyl)-6-methylquinazoline-2,4-diamine
CID 88487006
4-((4-Amino-8-(4-((1E)-2-cyanoethenyl)-2,6-dimethylphenyl)-2-quinazolinyl)amino)benzonitrile
CID 121448097
4-[[[2-[2-(Trifluoromethyl)phenyl]quinazolin-4-yl]amino]methyl]benzonitrile
CID 49853147
2-[2-(trifluoromethyl)phenyl]-N-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]quinazolin-4-amine
CID 60167808
Diaminonaphthoquinazoline, 25
CID 23648040
Diaminonaphthoquinazoline, 26
CID 23648041
2-Tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline
CID 2740418

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile?
The IUPAC name of 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile (CID 123607248) is 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile.
What is the SMILES notation for 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile?
The canonical SMILES for 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2cc3nc(C(F)(F)F)nc4c(-c5ccc(C#N)cc5)cc5nc(C(F)(F)F)nc2c5c34)cc1.
What is the InChIKey of 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile?
The InChIKey is NBSAQZMIBDDBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10F6N6/c1-36-16-8-6-15(7-9-16)18-11-20-21-22-19(37-26(28(32,33)34)40-24(18)22)10-17(14-4-2-13(12-35)3-5-14)23(21)39-25(38-20)27(29,30)31/h2-11H.
What are the key properties of 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile?
4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile has a molecular weight of 544.42 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile is sourced from PubChem (CID 123607248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).