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

C51H34F9NO3 — CID 178035197

IUPAC14-[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
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(-c3ccc(C(F)(F)F)cc3)c3oc4ccc(-c5ccc(C(F)(F)F)cc5)cc4c4c(-c5ccc(C(F)(F)F)cc5)cc(c1=O)c2c34
InChIInChI=1S/C51H34F9NO3/c1-25(2)34-6-5-7-35(26(3)4)45(34)61-47(62)39-23-36(28-10-17-32(18-11-28)50(55,56)57)42-38-22-30(27-8-15-31(16-9-27)49(52,53)54)14-21-41(38)64-46-37(24-40(48(61)63)43(39)44(42)46)29-12-19-33(20-13-29)51(58,59)60/h5-26H,1-4H3
InChIKeyKPNOCXGLPZAOTP-UHFFFAOYSA-N
MW879.82 g/mol
LogP15.15
Rot. Bonds6

About 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

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 (PubChem CID 178035197) has the molecular formula C51H34F9NO3 and a molecular weight of 879.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[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
PubChem CID178035197
Molecular FormulaC51H34F9NO3
Molecular Weight879.82 g/mol
Exact Mass879.24
IUPAC Name14-[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
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(-c3ccc(C(F)(F)F)cc3)c3oc4ccc(-c5ccc(C(F)(F)F)cc5)cc4c4c(-c5ccc(C(F)(F)F)cc5)cc(c1=O)c2c34
InChIInChI=1S/C51H34F9NO3/c1-25(2)34-6-5-7-35(26(3)4)45(34)61-47(62)39-23-36(28-10-17-32(18-11-28)50(55,56)57)42-38-22-30(27-8-15-31(16-9-27)49(52,53)54)14-21-41(38)64-46-37(24-40(48(61)63)43(39)44(42)46)29-12-19-33(20-13-29)51(58,59)60/h5-26H,1-4H3
InChIKeyKPNOCXGLPZAOTP-UHFFFAOYSA-N
XLogP15.15
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.82
LogP ≤ 515.15
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]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 178035249
14-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione
CID 164906859
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
3-phenyl-9-[8-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]-6-(trifluoromethyl)carbazole
CID 134343654
5,18-diphenyl-11-(3-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004208
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
2-tert-butyl-7-phenyldibenzofuran;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
CID 165014569
1-[2,6-di(propan-2-yl)phenyl]-2-[7-(6-phenyldibenzofuran-2-yl)dibenzofuran-4-yl]imidazole
CID 164760359
5,6,7-trimethoxy-4-[3-[4-(trifluoromethyl)phenyl]phenyl]chromen-2-one
CID 6540179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(-c3ccc(C(F)(F)F)cc3)c3oc4ccc(-c5ccc(C(F)(F)F)cc5)cc4c4c(-c5ccc(C(F)(F)F)cc5)cc(c1=O)c2c34.
What is the InChIKey of 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?
The InChIKey is KPNOCXGLPZAOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34F9NO3/c1-25(2)34-6-5-7-35(26(3)4)45(34)61-47(62)39-23-36(28-10-17-32(18-11-28)50(55,56)57)42-38-22-30(27-8-15-31(16-9-27)49(52,53)54)14-21-41(38)64-46-37(24-40(48(61)63)43(39)44(42)46)29-12-19-33(20-13-29)51(58,59)60/h5-26H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 879.82 g/mol, XLogP of 15.15, 6 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]-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 is sourced from PubChem (CID 178035197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).