15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine

C84H56B2N6O2 — CID 163696611

About 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine

15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine (PubChem CID 163696611) has the molecular formula C84H56B2N6O2 and a molecular weight of 1203.04 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine
• PubChem CID: 163696611
• Molecular Formula: C84H56B2N6O2
• Molecular Weight: 1203.04 g/mol
• Exact Mass: 1202.47
• IUPAC Name: 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccc4c(c2O3)Oc2ccccc2N4c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2)cc1
• InChI: InChI=1S/C84H56B2N6O2/c1-9-29-57(30-10-1)87(58-31-11-2-12-32-58)65-51-76-81-77(52-65)91(63-41-21-7-22-42-63)74-56-75-70(55-69(74)85(81)67-45-25-26-46-71(67)89(76)61-37-17-5-18-38-61)86-68-49-50-73-84(93-79-48-28-27-47-72(79)90(73)62-39-19-6-20-40-62)83(68)94-80-54-66(53-78(82(80)86)92(75)64-43-23-8-24-44-64)88(59-33-13-3-14-34-59)60-35-15-4-16-36-60/h1-56H
• InChIKey: PRYZEFLWTSLGEP-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 37.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.04
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine?

The IUPAC name of 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine (CID 163696611) is 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine.

What is the SMILES notation for 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine?

The canonical SMILES for 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccc4c(c2O3)Oc2ccccc2N4c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2)cc1.

What is the InChIKey of 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine?

The InChIKey is PRYZEFLWTSLGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56B2N6O2/c1-9-29-57(30-10-1)87(58-31-11-2-12-32-58)65-51-76-81-77(52-65)91(63-41-21-7-22-42-63)74-56-75-70(55-69(74)85(81)67-45-25-26-46-71(67)89(76)61-37-17-5-18-38-61)86-68-49-50-73-84(93-79-48-28-27-47-72(79)90(73)62-39-19-6-20-40-62)83(68)94-80-54-66(53-78(82(80)86)92(75)64-43-23-8-24-44-64)88(59-33-13-3-14-34-59)60-35-15-4-16-36-60/h1-56H.

What are the key properties of 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine?

15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine has a molecular weight of 1203.04 g/mol, XLogP of 18.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine is sourced from PubChem (CID 163696611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).