ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one

C43H42N2O3 — CID 136593691

IUPACethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
SMILESCC.CC(C)(C)CC(C)(C)c1ccc(-c2ccc3c4c(c(-c5ccccc5O)nnc24)-c2cccc(Oc4ccccc4)c2C3=O)cc1
InChIInChI=1S/C41H36N2O3.C2H6/c1-40(2,3)24-41(4,5)26-20-18-25(19-21-26)28-22-23-31-36-35(38(43-42-37(28)36)29-14-9-10-16-32(29)44)30-15-11-17-33(34(30)39(31)45)46-27-12-7-6-8-13-27;1-2/h6-23,44H,24H2,1-5H3;1-2H3
InChIKeyWBBTXZBLCKYZTB-UHFFFAOYSA-N
MW634.82 g/mol
LogP11.41
Rot. Bonds6

About ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one

ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one (PubChem CID 136593691) has the molecular formula C43H42N2O3 and a molecular weight of 634.82 g/mol. Its IUPAC name is ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one.

Molecular Properties

Compound Nameethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
PubChem CID136593691
Molecular FormulaC43H42N2O3
Molecular Weight634.82 g/mol
Exact Mass634.32
IUPAC Nameethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
SMILESCC.CC(C)(C)CC(C)(C)c1ccc(-c2ccc3c4c(c(-c5ccccc5O)nnc24)-c2cccc(Oc4ccccc4)c2C3=O)cc1
InChIInChI=1S/C41H36N2O3.C2H6/c1-40(2,3)24-41(4,5)26-20-18-25(19-21-26)28-22-23-31-36-35(38(43-42-37(28)36)29-14-9-10-16-32(29)44)30-15-11-17-33(34(30)39(31)45)46-27-12-7-6-8-13-27;1-2/h6-23,44H,24H2,1-5H3;1-2H3
InChIKeyWBBTXZBLCKYZTB-UHFFFAOYSA-N
XLogP11.41
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one with MolForge

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Related Compounds

10-anilino-15-(4-tert-butylphenyl)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;ethane
CID 91226367
ethane;15-(2-hydroxyphenyl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
CID 136658624
4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid
CID 102209643
6-(4-tert-butylphenoxy)-2-(2-hydroxyphenyl)-4-methylbenzo[e]perimidin-7-one;ethane
CID 136617365
2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole
CID 155126723
12,20-bis[4-(2,3,4,5-tetraphenylphenyl)phenoxy]-5-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-16-oxahexacyclo[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 101488214
1-(4-tert-butylphenoxy)-5-hydroxy-10-(4-methylphenyl)iminoanthracen-9-one
CID 137175953
10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 21039466
10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
CID 142048527
10-anilino-12-ethoxy-15-(2-hydroxyphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;10-anilino-15-[2-(phenoxymethylamino)phenyl]-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;10-(4-dodecylanilino)-12-[4-(2-methylbutan-2-yl)phenoxy]-15-(2,4,6-trihydroxyphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;ethane;15-(3-hydroxynaphthalen-2-yl)-10-(4-methoxyanilino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 161065712
7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 142067649
1,4-bis(2-phenoxyphenyl)benzene
CID 57271203

Frequently Asked Questions

What is the IUPAC name of ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one?
The IUPAC name of ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one (CID 136593691) is ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one.
What is the SMILES notation for ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one?
The canonical SMILES for ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one is CC.CC(C)(C)CC(C)(C)c1ccc(-c2ccc3c4c(c(-c5ccccc5O)nnc24)-c2cccc(Oc4ccccc4)c2C3=O)cc1.
What is the InChIKey of ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one?
The InChIKey is WBBTXZBLCKYZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O3.C2H6/c1-40(2,3)24-41(4,5)26-20-18-25(19-21-26)28-22-23-31-36-35(38(43-42-37(28)36)29-14-9-10-16-32(29)44)30-15-11-17-33(34(30)39(31)45)46-27-12-7-6-8-13-27;1-2/h6-23,44H,24H2,1-5H3;1-2H3.
What are the key properties of ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one?
ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one has a molecular weight of 634.82 g/mol, XLogP of 11.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;16-(2-hydroxyphenyl)-6-phenoxy-12-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-14,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one is sourced from PubChem (CID 136593691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).