14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine

C74H48B2N6 — CID 172507889

IUPAC14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4n2c4c-3cccc4c3c2c2cccc4c2n3B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc-4c32)cc1
InChIInChI=1S/C74H48B2N6/c1-7-25-49(26-8-1)77(50-27-9-2-10-28-50)55-45-61-57-37-23-39-59-71(57)81(75-63-41-19-21-43-65(63)79(67(47-55)69(61)75)53-33-15-5-16-34-53)74-60-40-24-38-58-62-46-56(78(51-29-11-3-12-30-51)52-31-13-4-14-32-52)48-68-70(62)76(82(72(58)60)73(59)74)64-42-20-22-44-66(64)80(68)54-35-17-6-18-36-54/h1-48H
InChIKeyJYVBFYKIEBYTFM-UHFFFAOYSA-N
MW1042.86 g/mol
LogP16.52
Rot. Bonds8

About 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine

14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine (PubChem CID 172507889) has the molecular formula C74H48B2N6 and a molecular weight of 1042.86 g/mol. Its IUPAC name is 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine.

Molecular Properties

Compound Name14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine
PubChem CID172507889
Molecular FormulaC74H48B2N6
Molecular Weight1042.86 g/mol
Exact Mass1042.41
IUPAC Name14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4n2c4c-3cccc4c3c2c2cccc4c2n3B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc-4c32)cc1
InChIInChI=1S/C74H48B2N6/c1-7-25-49(26-8-1)77(50-27-9-2-10-28-50)55-45-61-57-37-23-39-59-71(57)81(75-63-41-19-21-43-65(63)79(67(47-55)69(61)75)53-33-15-5-16-34-53)74-60-40-24-38-58-62-46-56(78(51-29-11-3-12-30-51)52-31-13-4-14-32-52)48-68-70(62)76(82(72(58)60)73(59)74)64-42-20-22-44-66(64)80(68)54-35-17-6-18-36-54/h1-48H
InChIKeyJYVBFYKIEBYTFM-UHFFFAOYSA-N
XLogP16.52
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.86
LogP ≤ 516.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine with MolForge

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Related Compounds

11,31-diphenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene
CID 172508030
CID 156896418
CID 156896418
23,30-ditert-butyl-19-(3,5-diphenylphenyl)-N,N-diphenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaen-16-amine
CID 168776151
N,N-diphenyl-7-thia-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.027,32.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25,27,29,31,33-heptadecaen-17-amine
CID 174016521
N,N,12,18,22,28-hexakis-phenyl-12,18,22,28-tetraza-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-pentadecaen-15-amine
CID 159024197
N,N-bis(4-tert-butylphenyl)-12-methyl-9-phenyl-27-thia-1,9-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.019,29.020,28.021,26.014,30]triaconta-3(8),4,6,10,12,14(30),15,17,19(29),20(28),21,23,25-tridecaen-6-amine
CID 174125056
8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine
CID 167378171
N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine
CID 156896396
27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine
CID 156896424
N,N,5,12,16,22-hexakis-phenyl-5,12,16,22-tetraza-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 155654379
N,N,3,8,14,19-hexakis-phenyl-8,14-diaza-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 160636400
16,22-di(carbazol-9-yl)-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 168775959

Frequently Asked Questions

What is the IUPAC name of 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine?
The IUPAC name of 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine (CID 172507889) is 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine.
What is the SMILES notation for 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine?
The canonical SMILES for 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4n2c4c-3cccc4c3c2c2cccc4c2n3B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc-4c32)cc1.
What is the InChIKey of 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine?
The InChIKey is JYVBFYKIEBYTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H48B2N6/c1-7-25-49(26-8-1)77(50-27-9-2-10-28-50)55-45-61-57-37-23-39-59-71(57)81(75-63-41-19-21-43-65(63)79(67(47-55)69(61)75)53-33-15-5-16-34-53)74-60-40-24-38-58-62-46-56(78(51-29-11-3-12-30-51)52-31-13-4-14-32-52)48-68-70(62)76(82(72(58)60)73(59)74)64-42-20-22-44-66(64)80(68)54-35-17-6-18-36-54/h1-48H.
What are the key properties of 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine?
14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine has a molecular weight of 1042.86 g/mol, XLogP of 16.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine is sourced from PubChem (CID 172507889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).