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

C48H52N2O2 — CID 91226367

IUPAC10-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
SMILESCC.CC(C)(C)CC(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c4c(cc(-c5ccc(C(C)(C)C)cc5)nc24)-c2ccccc2C3=O)cc1
InChIInChI=1S/C46H46N2O2.C2H6/c1-44(2,3)28-46(7,8)31-22-24-33(25-23-31)50-39-27-38(47-32-14-10-9-11-15-32)41-40-36(34-16-12-13-17-35(34)43(41)49)26-37(48-42(39)40)29-18-20-30(21-19-29)45(4,5)6;1-2/h9-27,47H,28H2,1-8H3;1-2H3
InChIKeyMPIDDIXYDBTAKX-UHFFFAOYSA-N
MW688.96 g/mol
LogP13.69
Rot. Bonds7

About 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

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 (PubChem CID 91226367) has the molecular formula C48H52N2O2 and a molecular weight of 688.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID91226367
Molecular FormulaC48H52N2O2
Molecular Weight688.96 g/mol
Exact Mass688.40
IUPAC Name10-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
SMILESCC.CC(C)(C)CC(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c4c(cc(-c5ccc(C(C)(C)C)cc5)nc24)-c2ccccc2C3=O)cc1
InChIInChI=1S/C46H46N2O2.C2H6/c1-44(2,3)28-46(7,8)31-22-24-33(25-23-31)50-39-27-38(47-32-14-10-9-11-15-32)41-40-36(34-16-12-13-17-35(34)43(41)49)26-37(48-42(39)40)29-18-20-30(21-19-29)45(4,5)6;1-2/h9-27,47H,28H2,1-8H3;1-2H3
InChIKeyMPIDDIXYDBTAKX-UHFFFAOYSA-N
XLogP13.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

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
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
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-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
6-anilino-2-(4-tert-butylphenyl)-4-methoxybenzo[e]perimidin-7-one
CID 163498463
1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;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 157351834
6-anilino-2-(2-hydroxy-4-methoxyphenyl)-4-phenoxybenzo[e]perimidin-7-one;ethane
CID 136660174
10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-15-(methylamino)-12-(4-methylphenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one;2-[[10-anilino-16-(1,1-dioxo-2H-1λ6,2,4-benzothiadiazin-3-yl)-8-oxo-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-15-yl]amino]-N-octadecylacetamide
CID 136660524
dilithium;2-[2-[2-(methanesulfonamido)-4,5-dimethoxyphenyl]-7-oxo-6-(4-sulfonatoanilino)benzo[e]perimidin-4-yl]oxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonate
CID 21015735
N-[4,5-dimethoxy-2-[6-(4-methoxyanilino)-7-oxo-4-phenoxybenzo[e]perimidin-2-yl]phenyl]methanesulfonamide;ethane
CID 91250599
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
12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 101061338

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C)(C)CC(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c4c(cc(-c5ccc(C(C)(C)C)cc5)nc24)-c2ccccc2C3=O)cc1.
What is the InChIKey of 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?
The InChIKey is MPIDDIXYDBTAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2O2.C2H6/c1-44(2,3)28-46(7,8)31-22-24-33(25-23-31)50-39-27-38(47-32-14-10-9-11-15-32)41-40-36(34-16-12-13-17-35(34)43(41)49)26-37(48-42(39)40)29-18-20-30(21-19-29)45(4,5)6;1-2/h9-27,47H,28H2,1-8H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 688.96 g/mol, XLogP of 13.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91226367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).