bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane

C164H108B5Br3N12O4 — CID 165111121

IUPACbis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane
SMILESBrB(Br)Br.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1
InChIInChI=1S/2C82H54B2N6O2.BBr3/c2*1-9-29-55(30-10-1)85(56-31-11-2-12-32-56)63-49-71-77-73(51-63)89(61-41-21-7-22-42-61)79-65-45-25-27-47-75(65)91-81(79)83(77)67-53-68-70(54-69(67)87(71)59-37-17-5-18-38-59)88(60-39-19-6-20-40-60)72-50-64(86(57-33-13-3-14-34-57)58-35-15-4-16-36-58)52-74-78(72)84(68)82-80(66-46-26-28-48-76(66)92-82)90(74)62-43-23-8-24-44-62;2-1(3)4/h2*1-54H;
InChIKeyZYQSQCPWTSBLRC-UHFFFAOYSA-N
MW2604.52 g/mol
LogP38.72
Rot. Bonds20

About bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane

bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane (PubChem CID 165111121) has the molecular formula C164H108B5Br3N12O4 and a molecular weight of 2604.52 g/mol. Its IUPAC name is bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane.

Molecular Properties

Compound Namebis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane
PubChem CID165111121
Molecular FormulaC164H108B5Br3N12O4
Molecular Weight2604.52 g/mol
Exact Mass2600.66
IUPAC Namebis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane
SMILESBrB(Br)Br.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1
InChIInChI=1S/2C82H54B2N6O2.BBr3/c2*1-9-29-55(30-10-1)85(56-31-11-2-12-32-56)63-49-71-77-73(51-63)89(61-41-21-7-22-42-61)79-65-45-25-27-47-75(65)91-81(79)83(77)67-53-68-70(54-69(67)87(71)59-37-17-5-18-38-59)88(60-39-19-6-20-40-60)72-50-64(86(57-33-13-3-14-34-57)58-35-15-4-16-36-58)52-74-78(72)84(68)82-80(66-46-26-28-48-76(66)92-82)90(74)62-43-23-8-24-44-62;2-1(3)4/h2*1-54H;
InChIKeyZYQSQCPWTSBLRC-UHFFFAOYSA-N
XLogP38.72
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002604.52
LogP ≤ 538.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane with MolForge

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Related Compounds

18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7-oxa-39-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine
CID 164735514
28-cyclohexyl-N,N,15,21,25,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine
CID 164791778
15,18,21,25,28,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
CID 164791896
21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine
CID 164735507
18,28-di(phenothiazin-10-yl)-15,21,25,31-tetraphenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
CID 164791926
8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine
CID 162423724
N,N-diphenyl-11,17-bis(2-phenyl-1-benzofuran-3-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-14-amine
CID 161465448
18,28-bis(9,9-dimethylacridin-10-yl)-15,21,25,31-tetraphenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
CID 164791816
N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine
CID 140965998
15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine
CID 167384681
21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene
CID 164735469
18-N,18-N,28-N,28-N,7,15,21,25,31,39-decakis-phenyl-7,15,21,25,31,39-hexaza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine;18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine;18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7-oxa-39-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine;18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7-thia-39-selena-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine
CID 165065741

Frequently Asked Questions

What is the IUPAC name of bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane?
The IUPAC name of bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane (CID 165111121) is bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane.
What is the SMILES notation for bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane?
The canonical SMILES for bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane is BrB(Br)Br.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(oc5ccccc25)B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2oc4ccccc4c2N3c2ccccc2)cc1.
What is the InChIKey of bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane?
The InChIKey is ZYQSQCPWTSBLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C82H54B2N6O2.BBr3/c2*1-9-29-55(30-10-1)85(56-31-11-2-12-32-56)63-49-71-77-73(51-63)89(61-41-21-7-22-42-61)79-65-45-25-27-47-75(65)91-81(79)83(77)67-53-68-70(54-69(67)87(71)59-37-17-5-18-38-59)88(60-39-19-6-20-40-60)72-50-64(86(57-33-13-3-14-34-57)58-35-15-4-16-36-58)52-74-78(72)84(68)82-80(66-46-26-28-48-76(66)92-82)90(74)62-43-23-8-24-44-62;2-1(3)4/h2*1-54H;.
What are the key properties of bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane?
bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane has a molecular weight of 2604.52 g/mol, XLogP of 38.72, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine);tribromoborane is sourced from PubChem (CID 165111121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).