N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine

C252H158B8N14O10 — CID 165030281

IUPACN,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc4oc6ccccc6c4c(c32)N5c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc4oc6ccccc6c4c(c32)O5)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)Oc2c3c(cc5oc6ccccc6c25)N(c2ccccc2)c2ccccc2B43)cc1.c1ccc(Oc2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)Oc2c3c(cc5oc6ccccc6c25)N(c2ccccc2)c2ccccc2B43)cc1
InChIInChI=1S/C72H47B2N5O.C66H42B2N4O2.C60H37B2N3O3.C54H32B2N2O4/c1-7-25-48(26-8-1)75(49-27-9-2-10-28-49)54-43-64-70-65(44-54)78(52-33-15-5-16-34-52)62-46-63-59(45-58(62)73(70)56-38-20-22-40-60(56)76(64)50-29-11-3-12-30-50)74-57-39-21-23-41-61(57)77(51-31-13-4-14-32-51)66-47-68-69(55-37-19-24-42-67(55)80-68)72(71(66)74)79(63)53-35-17-6-18-36-53;1-6-22-43(23-7-1)69(44-24-8-2-9-25-44)48-38-57-64-58(39-48)72(47-30-14-5-15-31-47)56-41-61-53(40-52(56)67(64)50-33-17-19-35-54(50)70(57)45-26-10-3-11-27-45)68-51-34-18-20-36-55(51)71(46-28-12-4-13-29-46)59-42-62-63(66(74-61)65(59)68)49-32-16-21-37-60(49)73-62;1-5-19-38(20-6-1)63(39-21-7-2-8-22-39)42-33-50-58-56(34-42)67-53-37-54-47(35-46(53)61(58)44-28-14-16-30-48(44)64(50)40-23-9-3-10-24-40)62-45-29-15-17-31-49(45)65(41-25-11-4-12-26-41)51-36-55-57(60(68-54)59(51)62)43-27-13-18-32-52(43)66-55;1-4-16-33(17-5-1)57-42-25-13-11-23-38(42)55-40-30-41-48(32-47(40)61-50-29-36(28-44(57)52(50)55)59-35-20-8-3-9-21-35)62-54-51-37-22-10-15-27-46(37)60-49(51)31-45-53(54)56(41)39-24-12-14-26-43(39)58(45)34-18-6-2-7-19-34/h1-47H;1-42H;1-37H;1-32H
InChIKeyMNTDKMKJPLEYER-UHFFFAOYSA-N
MW3628.62 g/mol
LogP50.82
Rot. Bonds22

About N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine

N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine (PubChem CID 165030281) has the molecular formula C252H158B8N14O10 and a molecular weight of 3628.62 g/mol. Its IUPAC name is N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine.

Molecular Properties

Compound NameN,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine
PubChem CID165030281
Molecular FormulaC252H158B8N14O10
Molecular Weight3628.62 g/mol
Exact Mass3627.30
IUPAC NameN,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc4oc6ccccc6c4c(c32)N5c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc4oc6ccccc6c4c(c32)O5)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)Oc2c3c(cc5oc6ccccc6c25)N(c2ccccc2)c2ccccc2B43)cc1.c1ccc(Oc2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)Oc2c3c(cc5oc6ccccc6c25)N(c2ccccc2)c2ccccc2B43)cc1
InChIInChI=1S/C72H47B2N5O.C66H42B2N4O2.C60H37B2N3O3.C54H32B2N2O4/c1-7-25-48(26-8-1)75(49-27-9-2-10-28-49)54-43-64-70-65(44-54)78(52-33-15-5-16-34-52)62-46-63-59(45-58(62)73(70)56-38-20-22-40-60(56)76(64)50-29-11-3-12-30-50)74-57-39-21-23-41-61(57)77(51-31-13-4-14-32-51)66-47-68-69(55-37-19-24-42-67(55)80-68)72(71(66)74)79(63)53-35-17-6-18-36-53;1-6-22-43(23-7-1)69(44-24-8-2-9-25-44)48-38-57-64-58(39-48)72(47-30-14-5-15-31-47)56-41-61-53(40-52(56)67(64)50-33-17-19-35-54(50)70(57)45-26-10-3-11-27-45)68-51-34-18-20-36-55(51)71(46-28-12-4-13-29-46)59-42-62-63(66(74-61)65(59)68)49-32-16-21-37-60(49)73-62;1-5-19-38(20-6-1)63(39-21-7-2-8-22-39)42-33-50-58-56(34-42)67-53-37-54-47(35-46(53)61(58)44-28-14-16-30-48(44)64(50)40-23-9-3-10-24-40)62-45-29-15-17-31-49(45)65(41-25-11-4-12-26-41)51-36-55-57(60(68-54)59(51)62)43-27-13-18-32-52(43)66-55;1-4-16-33(17-5-1)57-42-25-13-11-23-38(42)55-40-30-41-48(32-47(40)61-50-29-36(28-44(57)52(50)55)59-35-20-8-3-9-21-35)62-54-51-37-22-10-15-27-46(37)60-49(51)31-45-53(54)56(41)39-24-12-14-26-43(39)58(45)34-18-6-2-7-19-34/h1-47H;1-42H;1-37H;1-32H
InChIKeyMNTDKMKJPLEYER-UHFFFAOYSA-N
XLogP50.82
TPSA153.30 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms284
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003628.62
LogP ≤ 550.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine?
The IUPAC name of N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine (CID 165030281) is N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine.
What is the SMILES notation for N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine?
The canonical SMILES for N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc4oc6ccccc6c4c(c32)N5c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc4oc6ccccc6c4c(c32)O5)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)Oc2c3c(cc5oc6ccccc6c25)N(c2ccccc2)c2ccccc2B43)cc1.c1ccc(Oc2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)Oc2c3c(cc5oc6ccccc6c25)N(c2ccccc2)c2ccccc2B43)cc1.
What is the InChIKey of N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine?
The InChIKey is MNTDKMKJPLEYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47B2N5O.C66H42B2N4O2.C60H37B2N3O3.C54H32B2N2O4/c1-7-25-48(26-8-1)75(49-27-9-2-10-28-49)54-43-64-70-65(44-54)78(52-33-15-5-16-34-52)62-46-63-59(45-58(62)73(70)56-38-20-22-40-60(56)76(64)50-29-11-3-12-30-50)74-57-39-21-23-41-61(57)77(51-31-13-4-14-32-51)66-47-68-69(55-37-19-24-42-67(55)80-68)72(71(66)74)79(63)53-35-17-6-18-36-53;1-6-22-43(23-7-1)69(44-24-8-2-9-25-44)48-38-57-64-58(39-48)72(47-30-14-5-15-31-47)56-41-61-53(40-52(56)67(64)50-33-17-19-35-54(50)70(57)45-26-10-3-11-27-45)68-51-34-18-20-36-55(51)71(46-28-12-4-13-29-46)59-42-62-63(66(74-61)65(59)68)49-32-16-21-37-60(49)73-62;1-5-19-38(20-6-1)63(39-21-7-2-8-22-39)42-33-50-58-56(34-42)67-53-37-54-47(35-46(53)61(58)44-28-14-16-30-48(44)64(50)40-23-9-3-10-24-40)62-45-29-15-17-31-49(45)65(41-25-11-4-12-26-41)51-36-55-57(60(68-54)59(51)62)43-27-13-18-32-52(43)66-55;1-4-16-33(17-5-1)57-42-25-13-11-23-38(42)55-40-30-41-48(32-47(40)61-50-29-36(28-44(57)52(50)55)59-35-20-8-3-9-21-35)62-54-51-37-22-10-15-27-46(37)60-49(51)31-45-53(54)56(41)39-24-12-14-26-43(39)58(45)34-18-6-2-7-19-34/h1-47H;1-42H;1-37H;1-32H.
What are the key properties of N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine?
N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine has a molecular weight of 3628.62 g/mol, XLogP of 50.82, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine is sourced from PubChem (CID 165030281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).