15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine

C73H48B2N6O — CID 163705016

IUPAC15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine
SMILESc1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2N3c2ccccc2)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C73H48B2N6O/c1-8-25-49(26-9-1)73-76-62-41-24-40-59-72(62)81(73)66-44-56(77(50-27-10-2-11-28-50)51-29-12-3-13-30-51)43-65-70(66)75(59)60-47-61-68(48-64(60)80(65)55-37-20-7-21-38-55)82-69-46-57(78(52-31-14-4-15-32-52)53-33-16-5-17-34-53)45-67-71(69)74(61)58-39-22-23-42-63(58)79(67)54-35-18-6-19-36-54/h1-48H
InChIKeyVOAWGAYMVICYBT-UHFFFAOYSA-N
MW1046.85 g/mol
LogP14.65
Rot. Bonds9

About 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine

15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine (PubChem CID 163705016) has the molecular formula C73H48B2N6O and a molecular weight of 1046.85 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine.

Molecular Properties

Compound Name15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine
PubChem CID163705016
Molecular FormulaC73H48B2N6O
Molecular Weight1046.85 g/mol
Exact Mass1046.41
IUPAC Name15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine
SMILESc1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2N3c2ccccc2)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C73H48B2N6O/c1-8-25-49(26-9-1)73-76-62-41-24-40-59-72(62)81(73)66-44-56(77(50-27-10-2-11-28-50)51-29-12-3-13-30-51)43-65-70(66)75(59)60-47-61-68(48-64(60)80(65)55-37-20-7-21-38-55)82-69-46-57(78(52-31-14-4-15-32-52)53-33-16-5-17-34-53)45-67-71(69)74(61)58-39-22-23-42-63(58)79(67)54-35-18-6-19-36-54/h1-48H
InChIKeyVOAWGAYMVICYBT-UHFFFAOYSA-N
XLogP14.65
TPSA40.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.85
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine with MolForge

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Related Compounds

12,30-diphenyl-19,23-dioxa-11,13,29,31-tetraza-1,5-diboraundecacyclo[22.12.1.15,14.16,10.129,32.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2(22),3,6(40),7,9,11,14(39),15,17,20,24,26,28(37),30,32,34,36(38)-heptadecaene;12,30-diphenyl-19,23-dithia-11,13,29,31-tetraza-1,5-diboraundecacyclo[22.12.1.15,14.16,10.129,32.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2(22),3,6(40),7,9,11,14(39),15,17,20,24,26,28(37),30,32,34,36(38)-heptadecaene;16-N,16-N,26-N,26-N,12,23,30-heptakis-phenyl-19-oxa-11,13,23,29,31-pentaza-1,5-diboraundecacyclo[22.12.1.15,14.16,10.129,32.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2,4(20),6(40),7,9,11,14(39),15,17,21,24,26,28(37),30,32,34,36(38)-heptadecaene-16,26-diamine;16-N,16-N,26-N,26-N,12,30-hexakis-phenyl-19,23-dioxa-11,13,29,31-tetraza-1,5-diboraundecacyclo[22.12.1.15,14.16,10.129,32.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2(22),3,6(40),7,9,11,14(39),15,17,20,24,26,28(37),30,32,34,36(38)-heptadecaene-16,26-diamine;16-N,16-N,26-N,26-N,12,30-hexakis-phenyl-19,23-dithia-11,13,29,31-tetraza-1,5-diboraundecacyclo[22.12.1.15,14.16,10.129,32.02,22.04,20.028,37.013,40.018,39.036,38]tetraconta-2(22),3,6(40),7,9,11,14(39),15,17,20,24,26,28(37),30,32,34,36(38)-heptadecaene-16,26-diamine
CID 163705674
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
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
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
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
15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732866
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
14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine
CID 169046153
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
15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 166011260

Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine?
The IUPAC name of 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine (CID 163705016) is 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine.
What is the SMILES notation for 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine?
The canonical SMILES for 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine is c1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2N3c2ccccc2)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1.
What is the InChIKey of 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine?
The InChIKey is VOAWGAYMVICYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H48B2N6O/c1-8-25-49(26-9-1)73-76-62-41-24-40-59-72(62)81(73)66-44-56(77(50-27-10-2-11-28-50)51-29-12-3-13-30-51)43-65-70(66)75(59)60-47-61-68(48-64(60)80(65)55-37-20-7-21-38-55)82-69-46-57(78(52-31-14-4-15-32-52)53-33-16-5-17-34-53)45-67-71(69)74(61)58-39-22-23-42-63(58)79(67)54-35-18-6-19-36-54/h1-48H.
What are the key properties of 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine?
15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine has a molecular weight of 1046.85 g/mol, XLogP of 14.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-N,15-N,25-N,25-N,12,22,29-heptakis-phenyl-18-oxa-12,22,28,30-tetraza-1,5-diboradecacyclo[21.12.1.15,13.128,31.02,21.04,19.06,11.027,36.017,38.035,37]octatriaconta-2,4(19),6,8,10,13(38),14,16,20,23,25,27(36),29,31,33,35(37)-hexadecaene-15,25-diamine is sourced from PubChem (CID 163705016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).