33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one

C59H46B2N4O — CID 168794893

IUPAC33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c3c1B(c1ccccc1)c1c4c5ccccc5c5ccccc5c4n4c(=O)n5c6c7ccccc7n(-c7ccccc7)c6c(c5n-3c14)B2c1ccccc1
InChIInChI=1S/C59H46B2N4O/c1-58(2,3)43-34-44(59(4,5)6)48-53-47(43)60(35-22-10-7-11-23-35)49-46-40-30-18-16-28-38(40)39-29-17-19-31-41(39)51(46)64-55(49)63(53)56-50(61(48)36-24-12-8-13-25-36)54-52(65(56)57(64)66)42-32-20-21-33-45(42)62(54)37-26-14-9-15-27-37/h7-34H,1-6H3
InChIKeyUSQYRSHHOPUVGL-UHFFFAOYSA-N
MW848.67 g/mol
LogP9.15
Rot. Bonds3

About 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one

33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one (PubChem CID 168794893) has the molecular formula C59H46B2N4O and a molecular weight of 848.67 g/mol. Its IUPAC name is 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one.

Molecular Properties

Compound Name33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one
PubChem CID168794893
Molecular FormulaC59H46B2N4O
Molecular Weight848.67 g/mol
Exact Mass848.39
IUPAC Name33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c3c1B(c1ccccc1)c1c4c5ccccc5c5ccccc5c4n4c(=O)n5c6c7ccccc7n(-c7ccccc7)c6c(c5n-3c14)B2c1ccccc1
InChIInChI=1S/C59H46B2N4O/c1-58(2,3)43-34-44(59(4,5)6)48-53-47(43)60(35-22-10-7-11-23-35)49-46-40-30-18-16-28-38(40)39-29-17-19-31-41(39)51(46)64-55(49)63(53)56-50(61(48)36-24-12-8-13-25-36)54-52(65(56)57(64)66)42-32-20-21-33-45(42)62(54)37-26-14-9-15-27-37/h7-34H,1-6H3
InChIKeyUSQYRSHHOPUVGL-UHFFFAOYSA-N
XLogP9.15
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.67
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one with MolForge

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Related Compounds

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CID 169010323
11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one
CID 168794868
3,19-diphenyl-3,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),4,6,8,12,14,16,20,22,24-undecaene-10,26-dione
CID 146334080
15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 176965488
9-tert-butyl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489582
29-methyl-9-phenyl-1,9,29-triazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene
CID 174282373
5-bromo-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 142712012
12,15-diphenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 130452310
7,14,34-triphenyl-22,34-diaza-7,14-diboradecacyclo[18.15.2.122,29.05,36.06,15.08,13.016,37.021,35.023,28.033,38]octatriaconta-1,3,5(36),6(15),8,10,12,16(37),17,19,21(35),23,25,27,29(38),30,32-heptadecaene
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17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene
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12-(3-tert-butylphenyl)-11-phenylindolo[2,3-a]carbazole
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7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene
CID 169075639

Frequently Asked Questions

What is the IUPAC name of 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one?
The IUPAC name of 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one (CID 168794893) is 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one.
What is the SMILES notation for 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one?
The canonical SMILES for 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one is CC(C)(C)c1cc(C(C)(C)C)c2c3c1B(c1ccccc1)c1c4c5ccccc5c5ccccc5c4n4c(=O)n5c6c7ccccc7n(-c7ccccc7)c6c(c5n-3c14)B2c1ccccc1.
What is the InChIKey of 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one?
The InChIKey is USQYRSHHOPUVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46B2N4O/c1-58(2,3)43-34-44(59(4,5)6)48-53-47(43)60(35-22-10-7-11-23-35)49-46-40-30-18-16-28-38(40)39-29-17-19-31-41(39)51(46)64-55(49)63(53)56-50(61(48)36-24-12-8-13-25-36)54-52(65(56)57(64)66)42-32-20-21-33-45(42)62(54)37-26-14-9-15-27-37/h7-34H,1-6H3.
What are the key properties of 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one?
33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one has a molecular weight of 848.67 g/mol, XLogP of 9.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 33,35-ditert-butyl-28,31,39-triphenyl-1,18,20,28-tetraza-31,39-diboraundecacyclo[18.17.1.13,36.02,18.04,17.05,10.011,16.021,29.022,27.030,38.032,37]nonatriaconta-2,4(17),5,7,9,11,13,15,21(29),22,24,26,30(38),32,34,36-hexadecaen-19-one is sourced from PubChem (CID 168794893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).