7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene

C36H16F6N4 — CID 51032140

IUPAC7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
SMILESFC(F)(F)c1ccccc1-c1nc2ccc3c4ccc5nc(-c6ccccc6C(F)(F)F)nc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/C36H16F6N4/c37-35(38,39)23-7-3-1-5-21(23)33-43-25-13-9-17-19-11-15-27-32-28(46-34(45-27)22-6-2-4-8-24(22)36(40,41)42)16-12-20(30(19)32)18-10-14-26(44-33)31(25)29(17)18/h1-16H
InChIKeyDRBXESQMERSMJN-UHFFFAOYSA-N
MW618.54 g/mol
LogP10.43
Rot. Bonds2

About 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene

7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene (PubChem CID 51032140) has the molecular formula C36H16F6N4 and a molecular weight of 618.54 g/mol. Its IUPAC name is 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene.

Molecular Properties

Compound Name7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
PubChem CID51032140
Molecular FormulaC36H16F6N4
Molecular Weight618.54 g/mol
Exact Mass618.13
IUPAC Name7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
SMILESFC(F)(F)c1ccccc1-c1nc2ccc3c4ccc5nc(-c6ccccc6C(F)(F)F)nc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/C36H16F6N4/c37-35(38,39)23-7-3-1-5-21(23)33-43-25-13-9-17-19-11-15-27-32-28(46-34(45-27)22-6-2-4-8-24(22)36(40,41)42)16-12-20(30(19)32)18-10-14-26(44-33)31(25)29(17)18/h1-16H
InChIKeyDRBXESQMERSMJN-UHFFFAOYSA-N
XLogP10.43
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.54
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene with MolForge

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Related Compounds

6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
Benzo[f]quinazoline-1,3-diamine
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1,4,8-Trimethyl-12-quinolino[2,3-b]quinolinamine
CID 865238
7-(4-Aminophenyl)-6-methylquinazoline-2,4-diamine
CID 56676459
6-Methyl-7-phenylquinazoline-2,4-diamine
CID 56679774
6-Methyl-7-(2-methylphenyl)quinazoline-2,4-diamine
CID 56662749
6-Methyl-7-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
CID 56673137
7-(2-Ethylphenyl)-6-methylquinazoline-2,4-diamine
CID 56683111
6-[(1-Naphthylamino)methyl]-2,4-diaminoquinazoline
CID 457341
2,4-Diamino-5-[2-[2-naphthyl]ethyl]quinazoline
CID 588277
N6-[2-amino-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
CID 22643188
N6-[2-amino-6-(2-fluorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
CID 22643211

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The IUPAC name of 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene (CID 51032140) is 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene.
What is the SMILES notation for 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The canonical SMILES for 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene is FC(F)(F)c1ccccc1-c1nc2ccc3c4ccc5nc(-c6ccccc6C(F)(F)F)nc6ccc(c7ccc(n1)c2c37)c4c56.
What is the InChIKey of 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
The InChIKey is DRBXESQMERSMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F6N4/c37-35(38,39)23-7-3-1-5-21(23)33-43-25-13-9-17-19-11-15-27-32-28(46-34(45-27)22-6-2-4-8-24(22)36(40,41)42)16-12-20(30(19)32)18-10-14-26(44-33)31(25)29(17)18/h1-16H.
What are the key properties of 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene?
7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene has a molecular weight of 618.54 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene is sourced from PubChem (CID 51032140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).