11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

C54H59NO2 — CID 170546472

IUPAC11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCC(C)(C)c1ccc2c(c1)c(=O)c1cc(-c3c(C4C5CC6CC(C5)CC4C6)cccc3C34CC5CC(CC(C5)C3)C4)cc3c(=O)c4cc(C(C)(C)C)ccc4n2c13
InChIInChI=1S/C54H59NO2/c1-52(2,3)37-10-12-45-40(24-37)50(56)42-22-36(23-43-49(42)55(45)46-13-11-38(53(4,5)6)25-41(46)51(43)57)48-39(47-34-18-29-14-30(20-34)21-35(47)19-29)8-7-9-44(48)54-26-31-15-32(27-54)17-33(16-31)28-54/h7-13,22-25,29-35,47H,14-21,26-28H2,1-6H3
InChIKeyGTHQERYQLWFWMZ-UHFFFAOYSA-N
MW754.07 g/mol
LogP12.83
Rot. Bonds3

About 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (PubChem CID 170546472) has the molecular formula C54H59NO2 and a molecular weight of 754.07 g/mol. Its IUPAC name is 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.

Molecular Properties

Compound Name11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
PubChem CID170546472
Molecular FormulaC54H59NO2
Molecular Weight754.07 g/mol
Exact Mass753.45
IUPAC Name11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCC(C)(C)c1ccc2c(c1)c(=O)c1cc(-c3c(C4C5CC6CC(C5)CC4C6)cccc3C34CC5CC(CC(C5)C3)C4)cc3c(=O)c4cc(C(C)(C)C)ccc4n2c13
InChIInChI=1S/C54H59NO2/c1-52(2,3)37-10-12-45-40(24-37)50(56)42-22-36(23-43-49(42)55(45)46-13-11-38(53(4,5)6)25-41(46)51(43)57)48-39(47-34-18-29-14-30(20-34)21-35(47)19-29)8-7-9-44(48)54-26-31-15-32(27-54)17-33(16-31)28-54/h7-13,22-25,29-35,47H,14-21,26-28H2,1-6H3
InChIKeyGTHQERYQLWFWMZ-UHFFFAOYSA-N
XLogP12.83
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.07
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione with MolForge

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Related Compounds

11-[1,8-bis[3,5-bis(4-tert-butylphenyl)phenyl]carbazol-9-yl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 170546560
5-[1-adamantyl-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707240
11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 159530772
11-tert-butyl-5-(4-carbazol-9-ylphenyl)-17-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
CID 166956508
9-[4-[4-(1-adamantyl)phenyl]phenyl]-3-tert-butylcarbazole
CID 168808571
7-(4-tert-butyl-2,6-diphenylphenyl)-1,28-dimethyl-23-azadecacyclo[26.2.2.15,23.112,16.114,18.02,26.04,24.010,22.011,19.09,33]pentatriaconta-2(26),3,5(33),6,8,10(22),11(19),20,24-nonaen-27-one
CID 164528373
11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 177480090
16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 170546537
13,18,32,37-tetratert-butyl-5,24-bis(4-tert-butylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10(15),11,13,16(40),17,19,21,23,26,29(34),30,32,35(39),36-nonadecaene
CID 138507086
1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane
CID 168808398
33-[2-[4-(1-adamantyl)phenyl]-6-[4-(2-adamantyl)phenyl]phenyl]-21,26-ditert-butyl-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene
CID 176875997
24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 174064960

Frequently Asked Questions

What is the IUPAC name of 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The IUPAC name of 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (CID 170546472) is 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.
What is the SMILES notation for 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The canonical SMILES for 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is CC(C)(C)c1ccc2c(c1)c(=O)c1cc(-c3c(C4C5CC6CC(C5)CC4C6)cccc3C34CC5CC(CC(C5)C3)C4)cc3c(=O)c4cc(C(C)(C)C)ccc4n2c13.
What is the InChIKey of 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The InChIKey is GTHQERYQLWFWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59NO2/c1-52(2,3)37-10-12-45-40(24-37)50(56)42-22-36(23-43-49(42)55(45)46-13-11-38(53(4,5)6)25-41(46)51(43)57)48-39(47-34-18-29-14-30(20-34)21-35(47)19-29)8-7-9-44(48)54-26-31-15-32(27-54)17-33(16-31)28-54/h7-13,22-25,29-35,47H,14-21,26-28H2,1-6H3.
What are the key properties of 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione has a molecular weight of 754.07 g/mol, XLogP of 12.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(1-adamantyl)-6-(2-adamantyl)phenyl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 170546472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).