17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine

C66H49B2N5O — CID 158655893

IUPAC17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N2CCCc5cccc(c52)B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4c2N3CCC4)cc1
InChIInChI=1S/C66H49B2N5O/c1-6-24-46(25-7-1)71(47-26-8-2-9-27-47)51-38-58-63-60(40-51)73(50-32-14-5-15-33-50)57-43-61-56(42-55(57)67(63)53-34-16-20-44-22-18-36-69(58)65(44)53)68-54-35-17-21-45-23-19-37-70(66(45)54)59-39-52(41-62(74-61)64(59)68)72(48-28-10-3-11-29-48)49-30-12-4-13-31-49/h1-17,20-21,24-35,38-43H,18-19,22-23,36-37H2
InChIKeyICDBXCNFHQEABK-UHFFFAOYSA-N
MW949.78 g/mol
LogP12.34
Rot. Bonds7

About 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine

17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine (PubChem CID 158655893) has the molecular formula C66H49B2N5O and a molecular weight of 949.78 g/mol. Its IUPAC name is 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine.

Molecular Properties

Compound Name17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine
PubChem CID158655893
Molecular FormulaC66H49B2N5O
Molecular Weight949.78 g/mol
Exact Mass949.41
IUPAC Name17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N2CCCc5cccc(c52)B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4c2N3CCC4)cc1
InChIInChI=1S/C66H49B2N5O/c1-6-24-46(25-7-1)71(47-26-8-2-9-27-47)51-38-58-63-60(40-51)73(50-32-14-5-15-33-50)57-43-61-56(42-55(57)67(63)53-34-16-20-44-22-18-36-69(58)65(44)53)68-54-35-17-21-45-23-19-37-70(66(45)54)59-39-52(41-62(74-61)64(59)68)72(48-28-10-3-11-29-48)49-30-12-4-13-31-49/h1-17,20-21,24-35,38-43H,18-19,22-23,36-37H2
InChIKeyICDBXCNFHQEABK-UHFFFAOYSA-N
XLogP12.34
TPSA25.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.78
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine with MolForge

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Related Compounds

9-(3,4-dihydro-2H-quinolin-1-yl)-15-N,15-N,25-N,25-N,22,28-hexakis-phenyl-12,18-dioxa-22,28-diaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;9-(9,9-dimethylacridin-10-yl)-15-N,15-N,25-N,25-N,22,28-hexakis-phenyl-12,18-dioxa-22,28-diaza-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(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 163424147
9-(3,4-dihydro-2H-quinolin-1-yl)-15-N,15-N,25-N,25-N,18,22-hexakis-phenyl-12,28-dioxa-18,22-diaza-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;9-(9,9-dimethylacridin-10-yl)-15-N,15-N,25-N,25-N,18,22-hexakis-phenyl-12,28-dioxa-18,22-diaza-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 163864889
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
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
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
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
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
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
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,22-pentakis-phenyl-12,28-dioxa-18,22-diaza-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(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732816
24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene
CID 161203204
20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene
CID 156621692

Frequently Asked Questions

What is the IUPAC name of 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine?
The IUPAC name of 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine (CID 158655893) is 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine.
What is the SMILES notation for 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine?
The canonical SMILES for 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N2CCCc5cccc(c52)B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4c2N3CCC4)cc1.
What is the InChIKey of 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine?
The InChIKey is ICDBXCNFHQEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49B2N5O/c1-6-24-46(25-7-1)71(47-26-8-2-9-27-47)51-38-58-63-60(40-51)73(50-32-14-5-15-33-50)57-43-61-56(42-55(57)67(63)53-34-16-20-44-22-18-36-69(58)65(44)53)68-54-35-17-21-45-23-19-37-70(66(45)54)59-39-52(41-62(74-61)64(59)68)72(48-28-10-3-11-29-48)49-30-12-4-13-31-49/h1-17,20-21,24-35,38-43H,18-19,22-23,36-37H2.
What are the key properties of 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine?
17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine has a molecular weight of 949.78 g/mol, XLogP of 12.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine is sourced from PubChem (CID 158655893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).