3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene

C39H18F9N3 — CID 132550769

IUPAC3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene
SMILESFC(F)(F)c1ccc(-c2nc3c4c5c2Cc2nc(-c6ccc(C(F)(F)F)cc6)c6c(c25)c2c(nc(-c5ccc(C(F)(F)F)cc5)c(c42)C3)C6)cc1
InChIInChI=1S/C39H18F9N3/c40-37(41,42)19-7-1-16(2-8-19)34-22-13-26-32-28(22)31-25(49-34)14-23-29(31)33-27(51-35(23)17-3-9-20(10-4-17)38(43,44)45)15-24(30(32)33)36(50-26)18-5-11-21(12-6-18)39(46,47)48/h1-12H,13-15H2
InChIKeyGACRFYXJBXCBTQ-UHFFFAOYSA-N
MW699.58 g/mol
LogP11.10
Rot. Bonds3

About 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene

3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene (PubChem CID 132550769) has the molecular formula C39H18F9N3 and a molecular weight of 699.58 g/mol. Its IUPAC name is 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene.

Molecular Properties

Compound Name3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene
PubChem CID132550769
Molecular FormulaC39H18F9N3
Molecular Weight699.58 g/mol
Exact Mass699.14
IUPAC Name3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene
SMILESFC(F)(F)c1ccc(-c2nc3c4c5c2Cc2nc(-c6ccc(C(F)(F)F)cc6)c6c(c25)c2c(nc(-c5ccc(C(F)(F)F)cc5)c(c42)C3)C6)cc1
InChIInChI=1S/C39H18F9N3/c40-37(41,42)19-7-1-16(2-8-19)34-22-13-26-32-28(22)31-25(49-34)14-23-29(31)33-27(51-35(23)17-3-9-20(10-4-17)38(43,44)45)15-24(30(32)33)36(50-26)18-5-11-21(12-6-18)39(46,47)48/h1-12H,13-15H2
InChIKeyGACRFYXJBXCBTQ-UHFFFAOYSA-N
XLogP11.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.58
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene with MolForge

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Related Compounds

5,7,12,14-Tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
CID 138980814
2,3,5,6-Tetrafluoro-4-[7'-(2,3,5,6-tetrafluoro-4-pyridinyl)-9,9'-spirobi[fluorene]-2'-yl]pyridine
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CID 119098877
CID 119098877
4-(4-Methylphenyl)-2-[3-[4-(4-methylphenyl)-6-phenyl-3,5-bis(trifluoromethyl)pyridin-2-yl]phenyl]-6-phenyl-3,5-bis(trifluoromethyl)pyridine
CID 57660389
2-(7,12-Diphenylbenzo[k]fluoranthen-3-yl)-5,5-bis(trifluoromethyl)indeno[1,2-b]pyridine
CID 57953143
7,17-bis[3,5-bis(trifluoromethyl)phenyl]-10-N,20-N-diisocyano-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 58012956
10-N,20-N-diisocyano-7-[3-(trifluoromethyl)phenyl]-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine
CID 58012958
10-N,20-N-diisocyano-7,17-bis[3-(trifluoromethyl)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 58012971
7,17-Bis[3,5-bis(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 58012973
7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-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 58013015
(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-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-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58013024
2-[Fluoro-bis[6-(9-phenylfluoren-9-yl)-2-pyridinyl]methyl]-6-(9-phenylfluoren-9-yl)pyridine
CID 58106878

Frequently Asked Questions

What is the IUPAC name of 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene?
The IUPAC name of 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene (CID 132550769) is 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene.
What is the SMILES notation for 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene?
The canonical SMILES for 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene is FC(F)(F)c1ccc(-c2nc3c4c5c2Cc2nc(-c6ccc(C(F)(F)F)cc6)c6c(c25)c2c(nc(-c5ccc(C(F)(F)F)cc5)c(c42)C3)C6)cc1.
What is the InChIKey of 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene?
The InChIKey is GACRFYXJBXCBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18F9N3/c40-37(41,42)19-7-1-16(2-8-19)34-22-13-26-32-28(22)31-25(49-34)14-23-29(31)33-27(51-35(23)17-3-9-20(10-4-17)38(43,44)45)15-24(30(32)33)36(50-26)18-5-11-21(12-6-18)39(46,47)48/h1-12H,13-15H2.
What are the key properties of 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene?
3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene has a molecular weight of 699.58 g/mol, XLogP of 11.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,13-tris[4-(trifluoromethyl)phenyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene is sourced from PubChem (CID 132550769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).