11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one

C35H27BN2O — CID 169293259

IUPAC11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one
SMILES[2H]c1c([2H])c([2H])c(N2c3ccc(C(C)(C)C)cc3B3c4ccccc4-n4c(=O)c5ccccc5c5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C35H27BN2O/c1-35(2,3)22-17-19-30-28(21-22)36-27-15-9-10-16-29(27)38-33-25(24-13-7-8-14-26(24)34(38)39)18-20-31(32(33)36)37(30)23-11-5-4-6-12-23/h4-21H,1-3H3/i4D,5D,6D,11D,12D
InChIKeyBNAMNAPEFPUSGB-JTUJXQMYSA-N
MW507.46 g/mol
LogP6.05
Rot. Bonds1

About 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one

11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one (PubChem CID 169293259) has the molecular formula C35H27BN2O and a molecular weight of 507.46 g/mol. Its IUPAC name is 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one.

Molecular Properties

Compound Name11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one
PubChem CID169293259
Molecular FormulaC35H27BN2O
Molecular Weight507.46 g/mol
Exact Mass507.25
IUPAC Name11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one
SMILES[2H]c1c([2H])c([2H])c(N2c3ccc(C(C)(C)C)cc3B3c4ccccc4-n4c(=O)c5ccccc5c5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C35H27BN2O/c1-35(2,3)22-17-19-30-28(21-22)36-27-15-9-10-16-29(27)38-33-25(24-13-7-8-14-26(24)34(38)39)18-20-31(32(33)36)37(30)23-11-5-4-6-12-23/h4-21H,1-3H3/i4D,5D,6D,11D,12D
InChIKeyBNAMNAPEFPUSGB-JTUJXQMYSA-N
XLogP6.05
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one with MolForge

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Related Compounds

15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one
CID 169293214
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497436
23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157259046
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171740710
24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
CID 171436678
35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
CID 171436682
5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one
CID 170292891
19-phenyl-14,19,26-triaza-1-boranonacyclo[16.14.2.12,6.07,12.015,33.020,25.026,34.027,32.014,35]pentatriaconta-2(35),3,5,7,9,11,15(33),16,18(34),20,22,24,27,29,31-pentadecaen-13-one
CID 169293236
24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
CID 171436567
19-tert-butyl-22-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenyl-2,22-diaza-9-sila-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 162700977
11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
CID 161393837
4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 156677108

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one?
The IUPAC name of 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one (CID 169293259) is 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one.
What is the SMILES notation for 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one?
The canonical SMILES for 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one is [2H]c1c([2H])c([2H])c(N2c3ccc(C(C)(C)C)cc3B3c4ccccc4-n4c(=O)c5ccccc5c5ccc2c3c54)c([2H])c1[2H].
What is the InChIKey of 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one?
The InChIKey is BNAMNAPEFPUSGB-JTUJXQMYSA-N. The full InChI is InChI=1S/C35H27BN2O/c1-35(2,3)22-17-19-30-28(21-22)36-27-15-9-10-16-29(27)38-33-25(24-13-7-8-14-26(24)34(38)39)18-20-31(32(33)36)37(30)23-11-5-4-6-12-23/h4-21H,1-3H3/i4D,5D,6D,11D,12D.
What are the key properties of 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one?
11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one has a molecular weight of 507.46 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one is sourced from PubChem (CID 169293259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).