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

C62H62N2O — CID 176762917

IUPAC6-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
SMILESCC(C)c1cc(C(C)C)c(-c2cc3c4cc5c(cc4n4c6cc7c8cc(C(C)(C)C)cc9c%10c%11c(ccc%10n(c7cc6c(c2)c34)c89)C2CCC%11CC2)C(=O)C2CCC5CC2)c(C(C)C)c1
InChIInChI=1S/C62H62N2O/c1-30(2)37-20-41(31(3)4)56(42(21-37)32(5)6)38-22-47-44-26-43-34-12-16-36(17-13-34)61(65)50(43)29-55(44)64-54-28-46-49-24-39(62(7,8)9)25-51-58-52(19-18-40-33-10-14-35(15-11-33)57(40)58)63(60(49)51)53(46)27-45(54)48(23-38)59(47)64/h18-36H,10-17H2,1-9H3
InChIKeyAEZACUBEXWASSX-UHFFFAOYSA-N
MW851.19 g/mol
LogP17.55
Rot. Bonds4

About 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

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 (PubChem CID 176762917) has the molecular formula C62H62N2O and a molecular weight of 851.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID176762917
Molecular FormulaC62H62N2O
Molecular Weight851.19 g/mol
Exact Mass850.49
IUPAC Name6-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
SMILESCC(C)c1cc(C(C)C)c(-c2cc3c4cc5c(cc4n4c6cc7c8cc(C(C)(C)C)cc9c%10c%11c(ccc%10n(c7cc6c(c2)c34)c89)C2CCC%11CC2)C(=O)C2CCC5CC2)c(C(C)C)c1
InChIInChI=1S/C62H62N2O/c1-30(2)37-20-41(31(3)4)56(42(21-37)32(5)6)38-22-47-44-26-43-34-12-16-36(17-13-34)61(65)50(43)29-55(44)64-54-28-46-49-24-39(62(7,8)9)25-51-58-52(19-18-40-33-10-14-35(15-11-33)57(40)58)63(60(49)51)53(46)27-45(54)48(23-38)59(47)64/h18-36H,10-17H2,1-9H3
InChIKeyAEZACUBEXWASSX-UHFFFAOYSA-N
XLogP17.55
TPSA25.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.19
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
7-phenyl-7,21,50-triazanonadecacyclo[53.2.2.213,16.226,29.242,45.15,50.19,33.02,53.04,51.06,36.08,35.010,20.012,18.022,32.024,30.039,49.041,47.021,63.038,60]heptahexaconta-2(53),3,5,8,10,12(18),19,22,24(30),31,33(63),34,36,38(60),39,41(47),48,51-octadecaene-17,25,46,54-tetrone
CID 164528431
7,27-bis(1-adamantyl)-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 176762967
CID 169156669
CID 169156669
14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione
CID 164528276
12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one
CID 167125538
16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]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 168725411
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
18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene
CID 171402917
2,8-bis[2,4,6-tri(propan-2-yl)phenyl]indazolo[1,2-a]indazole-10,12-dione
CID 166096622
7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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 176762861
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(C(C)C)c(-c2cc3c4cc5c(cc4n4c6cc7c8cc(C(C)(C)C)cc9c%10c%11c(ccc%10n(c7cc6c(c2)c34)c89)C2CCC%11CC2)C(=O)C2CCC5CC2)c(C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is AEZACUBEXWASSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N2O/c1-30(2)37-20-41(31(3)4)56(42(21-37)32(5)6)38-22-47-44-26-43-34-12-16-36(17-13-34)61(65)50(43)29-55(44)64-54-28-46-49-24-39(62(7,8)9)25-51-58-52(19-18-40-33-10-14-35(15-11-33)57(40)58)63(60(49)51)53(46)27-45(54)48(23-38)59(47)64/h18-36H,10-17H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 851.19 g/mol, XLogP of 17.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176762917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).