26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine

C72H45B2N5OS — CID 168813382

About 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine

26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine (PubChem CID 168813382) has the molecular formula C72H45B2N5OS and a molecular weight of 1049.88 g/mol. Its IUPAC name is 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine.

Molecular Properties

• Compound Name: 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine
• PubChem CID: 168813382
• Molecular Formula: C72H45B2N5OS
• Molecular Weight: 1049.88 g/mol
• Exact Mass: 1049.35
• IUPAC Name: 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cc4c5c6c2B3c2cccc3c2N6c2c(cc6c(oc7ccccc76)c2B5c2ccc(N(c5ccccc5)c5ccccc5)cc2N4c2ccccc2)S3)cc1
• InChI: InChI=1S/C72H45B2N5OS/c1-7-22-46(23-8-1)75(47-24-9-2-10-25-47)52-38-40-56-59(42-52)77(50-30-15-5-16-31-50)61-45-62-67-71-66(61)73(56)58-35-21-37-64-69(58)79(71)70-65(81-64)44-55-54-34-19-20-36-63(54)80-72(55)68(70)74(67)57-41-39-53(43-60(57)78(62)51-32-17-6-18-33-51)76(48-26-11-3-12-27-48)49-28-13-4-14-29-49/h1-45H
• InChIKey: BTBABJCZRYADMQ-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 29.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.88
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine?

The IUPAC name of 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine (CID 168813382) is 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine.

What is the SMILES notation for 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine?

The canonical SMILES for 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cc4c5c6c2B3c2cccc3c2N6c2c(cc6c(oc7ccccc76)c2B5c2ccc(N(c5ccccc5)c5ccccc5)cc2N4c2ccccc2)S3)cc1.

What is the InChIKey of 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine?

The InChIKey is BTBABJCZRYADMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45B2N5OS/c1-7-22-46(23-8-1)75(47-24-9-2-10-25-47)52-38-40-56-59(42-52)77(50-30-15-5-16-31-50)61-45-62-67-71-66(61)73(56)58-35-21-37-64-69(58)79(71)70-65(81-64)44-55-54-34-19-20-36-63(54)80-72(55)68(70)74(67)57-41-39-53(43-60(57)78(62)51-32-17-6-18-33-51)76(48-26-11-3-12-27-48)49-28-13-4-14-29-49/h1-45H.

What are the key properties of 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine?

26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine has a molecular weight of 1049.88 g/mol, XLogP of 15.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 26-N,26-N,36-N,36-N,29,33-hexakis-phenyl-6-oxa-16-thia-2,29,33-triaza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.05,13.07,12.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,7,9,11,13,17,19,21(43),23(28),24,26,30,32(41),34(39),35,37-octadecaene-26,36-diamine is sourced from PubChem (CID 168813382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).