15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C60H39B2N3O3 — CID 162496409

IUPAC15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)O5)cc1
InChIInChI=1S/C60H39B2N3O3/c1-6-20-40(21-7-1)63(41-22-8-2-9-23-41)45-34-52-59-56(35-45)67-54-39-55-50(38-49(54)61(59)47-30-16-18-32-51(47)65(52)44-28-14-5-15-29-44)62-48-31-17-19-33-53(48)66-57-36-46(37-58(68-55)60(57)62)64(42-24-10-3-11-25-42)43-26-12-4-13-27-43/h1-39H
InChIKeyRHLRRNCYTRKFEO-UHFFFAOYSA-N
MW871.61 g/mol
LogP11.76
Rot. Bonds7

About 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 162496409) has the molecular formula C60H39B2N3O3 and a molecular weight of 871.61 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
PubChem CID162496409
Molecular FormulaC60H39B2N3O3
Molecular Weight871.61 g/mol
Exact Mass871.32
IUPAC Name15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)O5)cc1
InChIInChI=1S/C60H39B2N3O3/c1-6-20-40(21-7-1)63(41-22-8-2-9-23-41)45-34-52-59-56(35-45)67-54-39-55-50(38-49(54)61(59)47-30-16-18-32-51(47)65(52)44-28-14-5-15-29-44)62-48-31-17-19-33-53(48)66-57-36-46(37-58(68-55)60(57)62)64(42-24-10-3-11-25-42)43-26-12-4-13-27-43/h1-39H
InChIKeyRHLRRNCYTRKFEO-UHFFFAOYSA-N
XLogP11.76
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.61
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine with MolForge

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Related Compounds

N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 164807342
N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 156686450
26-phenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene;32-phenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaene;N,N,26,42-tetraphenyl-32,36-dioxa-12,26,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine;bis(N,N,32,42-tetraphenyl-26,36-dioxa-12,32,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine);26,36,42-triphenyl-32-oxa-12,26,36,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaene;N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine;N,N,32-triphenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 158529994
33-N,33-N,53-N,53-N,30,46,56-heptakis-phenyl-36,40,50-trioxa-12,30,46,56-tetraza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20(39),21,24,26,28,31(65),32,34,37,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;16,22,46,50,56-pentakis-phenyl-40-oxa-12,16,22,46,50,56-hexaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2,4(47),6,8,10,13(32),14,17,19,21(65),23,25,27,30,34,36,38,41,43,45(64),48,51,53,55(63),57,59,61-heptacosaene;33-N,33-N,53-N,53-N,46-pentakis-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;46-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
CID 158336597
11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
CID 163580524
18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
CID 163937506
N,N,5,42-tetraphenyl-11,36-dioxa-5,25,42-triaza-1,18,32-triboratridecacyclo[35.11.1.16,10.02,35.04,33.07,32.08,25.09,18.012,17.019,24.026,31.041,49.043,48]pentaconta-2,4(33),6(50),7,9,12,14,16,19,21,23,26,28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine
CID 162243630
15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164802365
22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,18,28-hexakis-phenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 162704602
N,N,16,22-tetraphenyl-5,12-dioxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654386
33-tert-butyl-N,N,16,22,30,36-hexakis-phenylspiro[26-oxa-16,22,30,36-tetraza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine;33-tert-butyl-N,N,16,30,36-pentakis-phenylspiro[22,26-dioxa-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine;33-tert-butyl-N,N,22,30,36-pentakis-phenylspiro[16,26-dioxa-22,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17,19,21(44),23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19-amine
CID 165028226
15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine
CID 161253766

Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The IUPAC name of 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 162496409) is 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.
What is the SMILES notation for 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The canonical SMILES for 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)O5)cc1.
What is the InChIKey of 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
The InChIKey is RHLRRNCYTRKFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39B2N3O3/c1-6-20-40(21-7-1)63(41-22-8-2-9-23-41)45-34-52-59-56(35-45)67-54-39-55-50(38-49(54)61(59)47-30-16-18-32-51(47)65(52)44-28-14-5-15-29-44)62-48-31-17-19-33-53(48)66-57-36-46(37-58(68-55)60(57)62)64(42-24-10-3-11-25-42)43-26-12-4-13-27-43/h1-39H.
What are the key properties of 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?
15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 871.61 g/mol, XLogP of 11.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 162496409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).