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

C58H55NO — CID 164528373

IUPAC7-(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
SMILESCC12CCC(C)(CC1)c1cc3c4cc(-c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)cc5c6c7c(ccc6n(c3cc1C2=O)c45)C1CC2CC(C1)CC7C2
InChIInChI=1S/C58H55NO/c1-56(2,3)40-29-42(35-12-8-6-9-13-35)51(43(30-40)36-14-10-7-11-15-36)39-27-45-44-31-48-46(55(60)58(5)20-18-57(48,4)19-21-58)32-50(44)59-49-17-16-41-37-23-33-22-34(24-37)26-38(25-33)52(41)53(49)47(28-39)54(45)59/h6-17,27-34,37-38H,18-26H2,1-5H3
InChIKeyBCTLHSRVIKOHFS-UHFFFAOYSA-N
MW782.08 g/mol
LogP15.56
Rot. Bonds3

About 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

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 (PubChem CID 164528373) has the molecular formula C58H55NO and a molecular weight of 782.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID164528373
Molecular FormulaC58H55NO
Molecular Weight782.08 g/mol
Exact Mass781.43
IUPAC Name7-(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
SMILESCC12CCC(C)(CC1)c1cc3c4cc(-c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)cc5c6c7c(ccc6n(c3cc1C2=O)c45)C1CC2CC(C1)CC7C2
InChIInChI=1S/C58H55NO/c1-56(2,3)40-29-42(35-12-8-6-9-13-35)51(43(30-40)36-14-10-7-11-15-36)39-27-45-44-31-48-46(55(60)58(5)20-18-57(48,4)19-21-58)32-50(44)59-49-17-16-41-37-23-33-22-34(24-37)26-38(25-33)52(41)53(49)47(28-39)54(45)59/h6-17,27-34,37-38H,18-26H2,1-5H3
InChIKeyBCTLHSRVIKOHFS-UHFFFAOYSA-N
XLogP15.56
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.08
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

7,14-ditert-butyl-1,20,23,38-tetramethyl-28,33-diazatridecacyclo[36.2.2.220,23.15,33.112,28.02,36.04,34.010,32.011,29.017,27.019,25.09,43.016,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11(29),12,14,16(44),17,19(25),26,30,34-pentadecaene-24,37-dione
CID 169156688
20,22-dimethyl-15,39-diazatetradecacyclo[24.15.1.14,8.16,10.120,22.128,32.02,14.03,11.015,42.016,25.018,23.027,40.033,38.039,43]hexatetraconta-1(41),2(14),3(11),12,16,18(23),24,26(42),27(40),28,30,32(43),33,35,37-pentadecaen-19-one
CID 167125481
26-tert-butyl-17,20-dimethyl-6-(1,1,3,3,5,5,7,7-octamethyl-2,6-dihydro-s-indacen-4-yl)-16-oxo-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9,11(29),13,15(21),22,24(51),25,27,30,34,38,40,42,44,46,48-henicosaene-35-carbonitrile
CID 176762954
1,18,18,19,19,36-hexamethyl-11-phenyl-13,31-diazadodecacyclo[34.2.2.15,9.113,23.02,34.04,32.010,30.012,28.014,22.016,20.027,41.031,42]dotetraconta-2(34),3,5(42),6,8,10(30),11,14,16(20),21,23(41),24,26,28,32-pentadecaene-17,35-dione
CID 169156685
6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione
CID 164528369
1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
CID 176762949
17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile
CID 171410961
1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
CID 169156769
7,26-ditert-butyl-1,18,37,44,44-pentamethyl-36-oxo-13,32-diazatridecacyclo[35.2.2.15,32.113,24.118,21.02,35.04,33.010,31.012,29.014,23.017,22.09,42.028,43]tetratetraconta-2(35),3,5(42),6,8,10,12(29),14(23),15,17(22),24,26,28(43),30,33-pentadecaene-16-carbonitrile
CID 176763016
32-tert-butyl-21,21-bis(2,2-dimethylpropyl)-16-azadodecacyclo[28.6.2.12,16.15,9.17,11.03,15.04,12.017,25.019,23.027,37.034,38.026,39]hentetraconta-1(37),2(39),3(15),4(12),13,17(25),18,23,26,30(38),31,33-dodecaen-20-one
CID 171432618
6-tert-butyl-26-[2,4,6-tri(propan-2-yl)phenyl]-12,32-diazatridecacyclo[35.2.2.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.08,42.028,43]pentatetraconta-2(36),3(33),4,6,8(42),9(31),10,13,15(21),22,24(43),25,27,29,34-pentadecaen-16-one
CID 176762917
6-tert-butyl-17,20-dimethyl-10,29-diphenyl-25-(2,4,6-trimethylphenyl)-12,15,31-triazatridecacyclo[34.2.2.217,20.14,31.112,23.02,35.03,32.09,30.011,28.013,22.016,21.08,41.027,42]tetratetraconta-2(35),3(32),4(41),5,7,9(30),10,13,15,21,23(42),24,26,28,33-pentadecaene
CID 169156372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC(C)(CC1)c1cc3c4cc(-c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)cc5c6c7c(ccc6n(c3cc1C2=O)c45)C1CC2CC(C1)CC7C2.
What is the InChIKey of 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?
The InChIKey is BCTLHSRVIKOHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55NO/c1-56(2,3)40-29-42(35-12-8-6-9-13-35)51(43(30-40)36-14-10-7-11-15-36)39-27-45-44-31-48-46(55(60)58(5)20-18-57(48,4)19-21-58)32-50(44)59-49-17-16-41-37-23-33-22-34(24-37)26-38(25-33)52(41)53(49)47(28-39)54(45)59/h6-17,27-34,37-38H,18-26H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 782.08 g/mol, XLogP of 15.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164528373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).