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

C298H179B10N27O5S4 — CID 163705674

About 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

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 (PubChem CID 163705674) has the molecular formula C298H179B10N27O5S4 and a molecular weight of 4454.28 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163705674
• Molecular Formula: C298H179B10N27O5S4
• Molecular Weight: 4454.28 g/mol
• Exact Mass: 4452.44
• IUPAC Name: 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
• SMILES: c1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)cc1.c1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2O3)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)cc1.c1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2S3)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)cc1.c1ccc(-c2nc3cccc4c3n2-c2cccc3c2B4c2cc4c(cc2O3)Oc2cccc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)cc1.c1ccc(-c2nc3cccc4c3n2-c2cccc3c2B4c2cc4c(cc2S3)Sc2cccc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)cc1
• InChI: InChI=1S/C74H47B2N7O.C68H42B2N6O2.C68H42B2N6S2.C44H24B2N4O2.C44H24B2N4S2/c1-8-24-48(25-9-1)73-77-61-40-22-38-57-71(61)82(73)65-43-55(79(50-28-12-3-13-29-50)51-30-14-4-15-31-51)42-64-69(65)75(57)59-46-60-67(47-63(59)81(64)54-36-20-7-21-37-54)84-68-45-56(80(52-32-16-5-17-33-52)53-34-18-6-19-35-53)44-66-70(68)76(60)58-39-23-41-62-72(58)83(66)74(78-62)49-26-10-2-11-27-49;2*1-7-21-43(22-8-1)67-71-55-35-19-33-51-65(55)75(67)57-37-49(73(45-25-11-3-12-26-45)46-27-13-4-14-28-46)39-61-63(57)69(51)53-41-54-60(42-59(53)77-61)78-62-40-50(74(47-29-15-5-16-30-47)48-31-17-6-18-32-48)38-58-64(62)70(54)52-34-20-36-56-66(52)76(58)68(72-56)44-23-9-2-10-24-44;2*1-3-11-25(12-4-1)43-47-31-17-7-15-27-41(31)49(43)33-19-9-21-35-39(33)45(27)29-23-30-38(24-37(29)51-35)52-36-22-10-20-34-40(36)46(30)28-16-8-18-32-42(28)50(34)44(48-32)26-13-5-2-6-14-26/h1-47H;2*1-42H;2*1-24H
• InChIKey: KEVYWSNMILMGLA-UHFFFAOYSA-N
• XLogP: 51.78
• TPSA: 247.03 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 344
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4454.28
LogP ≤ 5	51.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)cc1.c1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2O3)Oc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)cc1.c1ccc(-c2nc3cccc4c3n2-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cc4c(cc2S3)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)cc1.c1ccc(-c2nc3cccc4c3n2-c2cccc3c2B4c2cc4c(cc2O3)Oc2cccc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)cc1.c1ccc(-c2nc3cccc4c3n2-c2cccc3c2B4c2cc4c(cc2S3)Sc2cccc3c2B4c2cccc4nc(-c5ccccc5)n-3c24)cc1.

What is the InChIKey of 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?

The InChIKey is KEVYWSNMILMGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H47B2N7O.C68H42B2N6O2.C68H42B2N6S2.C44H24B2N4O2.C44H24B2N4S2/c1-8-24-48(25-9-1)73-77-61-40-22-38-57-71(61)82(73)65-43-55(79(50-28-12-3-13-29-50)51-30-14-4-15-31-51)42-64-69(65)75(57)59-46-60-67(47-63(59)81(64)54-36-20-7-21-37-54)84-68-45-56(80(52-32-16-5-17-33-52)53-34-18-6-19-35-53)44-66-70(68)76(60)58-39-23-41-62-72(58)83(66)74(78-62)49-26-10-2-11-27-49;2*1-7-21-43(22-8-1)67-71-55-35-19-33-51-65(55)75(67)57-37-49(73(45-25-11-3-12-26-45)46-27-13-4-14-28-46)39-61-63(57)69(51)53-41-54-60(42-59(53)77-61)78-62-40-50(74(47-29-15-5-16-30-47)48-31-17-6-18-32-48)38-58-64(62)70(54)52-34-20-36-56-66(52)76(58)68(72-56)44-23-9-2-10-24-44;2*1-3-11-25(12-4-1)43-47-31-17-7-15-27-41(31)49(43)33-19-9-21-35-39(33)45(27)29-23-30-38(24-37(29)51-35)52-36-22-10-20-34-40(36)46(30)28-16-8-18-32-42(28)50(34)44(48-32)26-13-5-2-6-14-26/h1-47H;2*1-42H;2*1-24H.

What are the key properties of 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?

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 has a molecular weight of 4454.28 g/mol, XLogP of 51.78, 29 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163705674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).