14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione

C44H31F6NO3 — CID 178035205

IUPAC14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(-c3ccc(C(F)(F)F)cc3)c3oc4ccccc4c4c(-c5ccc(C(F)(F)F)cc5)cc(c1=O)c2c34
InChIInChI=1S/C44H31F6NO3/c1-22(2)28-9-7-10-29(23(3)4)39(28)51-41(52)33-20-31(24-12-16-26(17-13-24)43(45,46)47)36-30-8-5-6-11-35(30)54-40-32(21-34(42(51)53)37(33)38(36)40)25-14-18-27(19-15-25)44(48,49)50/h5-23H,1-4H3
InChIKeyAYJNCUQCHICSGG-UHFFFAOYSA-N
MW735.72 g/mol
LogP12.46
Rot. Bonds5

About 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione

14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione (PubChem CID 178035205) has the molecular formula C44H31F6NO3 and a molecular weight of 735.72 g/mol. Its IUPAC name is 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione.

Molecular Properties

Compound Name14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
PubChem CID178035205
Molecular FormulaC44H31F6NO3
Molecular Weight735.72 g/mol
Exact Mass735.22
IUPAC Name14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(-c3ccc(C(F)(F)F)cc3)c3oc4ccccc4c4c(-c5ccc(C(F)(F)F)cc5)cc(c1=O)c2c34
InChIInChI=1S/C44H31F6NO3/c1-22(2)28-9-7-10-29(23(3)4)39(28)51-41(52)33-20-31(24-12-16-26(17-13-24)43(45,46)47)36-30-8-5-6-11-35(30)54-40-32(21-34(42(51)53)37(33)38(36)40)25-14-18-27(19-15-25)44(48,49)50/h5-23H,1-4H3
InChIKeyAYJNCUQCHICSGG-UHFFFAOYSA-N
XLogP12.46
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.72
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione with MolForge

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Related Compounds

14-[2,6-di(propan-2-yl)phenyl]-4,10,18-tris[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione
CID 178035197
14-[2,6-di(propan-2-yl)phenyl]-18-phenoxy-10-phenyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
CID 118662656
4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione
CID 178035189
hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate
CID 168853480
8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone
CID 88978539
14-[2,6-di(propan-2-yl)phenyl]-13-phenyl-8,10-dioxa-12,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),12-hexaene
CID 153300418
2-dibenzofuran-4-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 167356370
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(2,2-dimethylpropyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(2,2-dimethylpropyl)phenyl]pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
CID 157286591
N-[4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157330608
ethane;1-propan-2-yldibenzofuran
CID 142343182
6-tert-butyl-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176624322
7-tert-butyl-1-phenyldibenzofuran;1-phenyl-8-propan-2-yldibenzofuran;2-phenyl-8-propan-2-yldibenzofuran;6-phenyl-1-propan-2-yldibenzofuran;6-phenyl-2-propan-2-yldibenzofuran;7-phenyl-2-propan-2-yldibenzofuran
CID 164972910

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione?
The IUPAC name of 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione (CID 178035205) is 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione.
What is the SMILES notation for 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione?
The canonical SMILES for 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione is CC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(-c3ccc(C(F)(F)F)cc3)c3oc4ccccc4c4c(-c5ccc(C(F)(F)F)cc5)cc(c1=O)c2c34.
What is the InChIKey of 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione?
The InChIKey is AYJNCUQCHICSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31F6NO3/c1-22(2)28-9-7-10-29(23(3)4)39(28)51-41(52)33-20-31(24-12-16-26(17-13-24)43(45,46)47)36-30-8-5-6-11-35(30)54-40-32(21-34(42(51)53)37(33)38(36)40)25-14-18-27(19-15-25)44(48,49)50/h5-23H,1-4H3.
What are the key properties of 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione?
14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione has a molecular weight of 735.72 g/mol, XLogP of 12.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione is sourced from PubChem (CID 178035205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).