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

C72H32F12N8 — CID 139091739

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.FC(F)(F)c1ccccc1-c1nc2ccc3c4ccc5nc(-c6ccccc6C(F)(F)F)nc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/2C36H16F6N4/c2*37-35(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/h2*1-16H
InChIKeyFIMJDBAPBDNJFR-UHFFFAOYSA-N
MW1237.08 g/mol
LogP20.87
Rot. Bonds4

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 139091739) has the molecular formula C72H32F12N8 and a molecular weight of 1237.08 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 CID139091739
Molecular FormulaC72H32F12N8
Molecular Weight1237.08 g/mol
Exact Mass1236.26
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.FC(F)(F)c1ccccc1-c1nc2ccc3c4ccc5nc(-c6ccccc6C(F)(F)F)nc6ccc(c7ccc(n1)c2c37)c4c56
InChIInChI=1S/2C36H16F6N4/c2*37-35(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/h2*1-16H
InChIKeyFIMJDBAPBDNJFR-UHFFFAOYSA-N
XLogP20.87
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.08
LogP ≤ 520.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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2,4-Diphenylbenzo(h)quinazoline
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1,3-Diaminonaphtho[2,3-f]quinazoline
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cis-1-[2,4-Diaminoquinazol-5-yl]-2-[2-naphthyl]ethylene
CID 5375003
5-[(Z)-2-naphthalen-2-ylethenyl]quinazoline-2,4-diamine
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2-[2-(trifluoromethyl)phenyl]-N-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]quinazolin-4-amine
CID 60167808
N-(4,6-dimethylpyrimidin-2-yl)-4-methyl-7,8,9,10-tetrahydrobenzo[h]quinazolin-2-amine
CID 155453173
Diaminonaphthoquinazoline, 25
CID 23648040
Diaminonaphthoquinazoline, 26
CID 23648041
2-Tert-butyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]quinazoline
CID 2740418
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;methyl sulfate
CID 168269041

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 139091739) 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.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 FIMJDBAPBDNJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H16F6N4/c2*37-35(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/h2*1-16H.
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 1237.08 g/mol, XLogP of 20.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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 139091739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).