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

C42H33NO4 — CID 118662656

IUPAC14-[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
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(-c3ccccc3)c3oc4ccccc4c4c(Oc5ccccc5)cc(c1=O)c2c34
InChIInChI=1S/C42H33NO4/c1-24(2)28-19-13-20-29(25(3)4)39(28)43-41(44)32-22-31(26-14-7-5-8-15-26)40-38-36(32)33(42(43)45)23-35(46-27-16-9-6-10-17-27)37(38)30-18-11-12-21-34(30)47-40/h5-25H,1-4H3
InChIKeyUBILXKQLEBRSJQ-UHFFFAOYSA-N
MW615.73 g/mol
LogP10.55
Rot. Bonds6

About 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

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 (PubChem CID 118662656) has the molecular formula C42H33NO4 and a molecular weight of 615.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[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
PubChem CID118662656
Molecular FormulaC42H33NO4
Molecular Weight615.73 g/mol
Exact Mass615.24
IUPAC Name14-[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
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(-c3ccccc3)c3oc4ccccc4c4c(Oc5ccccc5)cc(c1=O)c2c34
InChIInChI=1S/C42H33NO4/c1-24(2)28-19-13-20-29(25(3)4)39(28)43-41(44)32-22-31(26-14-7-5-8-15-26)40-38-36(32)33(42(43)45)23-35(46-27-16-9-6-10-17-27)37(38)30-18-11-12-21-34(30)47-40/h5-25H,1-4H3
InChIKeyUBILXKQLEBRSJQ-UHFFFAOYSA-N
XLogP10.55
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-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 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
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
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
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
4-[[18-(2,6-diphenylphenoxy)-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-thia-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-sulfophenyl)benzenesulfonic acid
CID 168853422
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
5-bromo-16-[2,6-di(propan-2-yl)phenyl]-12,20-diphenoxy-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 87694785
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetraphenoxy-8,17-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,19-dione;7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetraphenoxy-8,19-bis(sulfanylidene)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,17-dione;methane
CID 157225170
2-dibenzofuran-4-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 167356370
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
7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[4-[2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 59847159
8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone
CID 102171737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(-c3ccccc3)c3oc4ccccc4c4c(Oc5ccccc5)cc(c1=O)c2c34.
What is the InChIKey of 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?
The InChIKey is UBILXKQLEBRSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33NO4/c1-24(2)28-19-13-20-29(25(3)4)39(28)43-41(44)32-22-31(26-14-7-5-8-15-26)40-38-36(32)33(42(43)45)23-35(46-27-16-9-6-10-17-27)37(38)30-18-11-12-21-34(30)47-40/h5-25H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 615.73 g/mol, XLogP of 10.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118662656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).