5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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

C56H55NO5 — CID 101197802

IUPAC5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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
SMILESCC(C)(C)c1cc(Oc2cc3c4c(cc(Oc5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5c6ccc(-c7ccc(N)cc7)c7cccc(c2c45)c76)C(=O)OC3=O)cc(C(C)(C)C)c1
InChIInChI=1S/C56H55NO5/c1-53(2,3)31-22-32(54(4,5)6)25-36(24-31)60-44-28-42-47-43(52(59)62-51(42)58)29-45(61-37-26-33(55(7,8)9)23-34(27-37)56(10,11)12)49-41-21-20-38(30-16-18-35(57)19-17-30)39-14-13-15-40(46(39)41)48(44)50(47)49/h13-29H,57H2,1-12H3
InChIKeySGDHRDHNPXPHGI-UHFFFAOYSA-N
MW822.06 g/mol
LogP15.07
Rot. Bonds5

About 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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

5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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 (PubChem CID 101197802) has the molecular formula C56H55NO5 and a molecular weight of 822.06 g/mol. Its IUPAC name is 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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.

Molecular Properties

Compound Name5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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
PubChem CID101197802
Molecular FormulaC56H55NO5
Molecular Weight822.06 g/mol
Exact Mass821.41
IUPAC Name5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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
SMILESCC(C)(C)c1cc(Oc2cc3c4c(cc(Oc5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5c6ccc(-c7ccc(N)cc7)c7cccc(c2c45)c76)C(=O)OC3=O)cc(C(C)(C)C)c1
InChIInChI=1S/C56H55NO5/c1-53(2,3)31-22-32(54(4,5)6)25-36(24-31)60-44-28-42-47-43(52(59)62-51(42)58)29-45(61-37-26-33(55(7,8)9)23-34(27-37)56(10,11)12)49-41-21-20-38(30-16-18-35(57)19-17-30)39-14-13-15-40(46(39)41)48(44)50(47)49/h13-29H,57H2,1-12H3
InChIKeySGDHRDHNPXPHGI-UHFFFAOYSA-N
XLogP15.07
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.06
LogP ≤ 515.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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 with MolForge

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Related Compounds

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
5,12,20-tris[4-(N-phenylanilino)phenyl]-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 102345525
24-[4-(2,4-dimethylpent-4-en-2-yl)phenoxy]-20-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,18,33-tris[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione
CID 89361095
5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-12,20-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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 88859832
benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
5,12,20-tris(4-tert-butylphenoxy)-16-[4-iodo-2,6-di(propan-2-yl)phenyl]-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 11366708
4-[2-[10-[2-(4-aminophenyl)phenyl]perylen-3-yl]phenyl]aniline
CID 171053057
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
3,27-bis(3,5-ditert-butylphenyl)-14,38-bis(2,6-dimethylphenyl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene
CID 123657388
30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione
CID 101123758
20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione
CID 59831080
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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?
The IUPAC name of 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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 101197802) is 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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.
What is the SMILES notation for 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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?
The canonical SMILES for 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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 is CC(C)(C)c1cc(Oc2cc3c4c(cc(Oc5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5c6ccc(-c7ccc(N)cc7)c7cccc(c2c45)c76)C(=O)OC3=O)cc(C(C)(C)C)c1.
What is the InChIKey of 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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?
The InChIKey is SGDHRDHNPXPHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55NO5/c1-53(2,3)31-22-32(54(4,5)6)25-36(24-31)60-44-28-42-47-43(52(59)62-51(42)58)29-45(61-37-26-33(55(7,8)9)23-34(27-37)56(10,11)12)49-41-21-20-38(30-16-18-35(57)19-17-30)39-14-13-15-40(46(39)41)48(44)50(47)49/h13-29H,57H2,1-12H3.
What are the key properties of 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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?
5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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 has a molecular weight of 822.06 g/mol, XLogP of 15.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-12,20-bis(3,5-ditert-butylphenoxy)-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 is sourced from PubChem (CID 101197802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).