15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine

C78H51B2N5O2 — CID 163678802

About 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine

15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine (PubChem CID 163678802) has the molecular formula C78H51B2N5O2 and a molecular weight of 1111.92 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine
• PubChem CID: 163678802
• Molecular Formula: C78H51B2N5O2
• Molecular Weight: 1111.92 g/mol
• Exact Mass: 1111.42
• IUPAC Name: 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2c(ccc5c2c2ccccc2n5-c2ccccc2)B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C78H51B2N5O2/c1-8-26-52(27-9-1)81(53-28-10-2-11-29-53)59-46-70-76-71(47-59)85(58-38-20-7-21-39-58)69-51-72-65(50-64(69)79(76)62-41-23-25-43-67(62)84(70)57-36-18-6-19-37-57)80-63-44-45-68-75(61-40-22-24-42-66(61)83(68)56-34-16-5-17-35-56)78(63)87-74-49-60(48-73(86-72)77(74)80)82(54-30-12-3-13-31-54)55-32-14-4-15-33-55/h1-51H
• InChIKey: YEIUIEGZUNIPPN-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 36.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.92
LogP ≤ 5	16.53
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 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine?

The IUPAC name of 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine (CID 163678802) is 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine.

What is the SMILES notation for 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine?

The canonical SMILES for 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)Oc2c(ccc5c2c2ccccc2n5-c2ccccc2)B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine?

The InChIKey is YEIUIEGZUNIPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H51B2N5O2/c1-8-26-52(27-9-1)81(53-28-10-2-11-29-53)59-46-70-76-71(47-59)85(58-38-20-7-21-39-58)69-51-72-65(50-64(69)79(76)62-41-23-25-43-67(62)84(70)57-36-18-6-19-37-57)80-63-44-45-68-75(61-40-22-24-42-66(61)83(68)56-34-16-5-17-35-56)78(63)87-74-49-60(48-73(86-72)77(74)80)82(54-30-12-3-13-31-54)55-32-14-4-15-33-55/h1-51H.

What are the key properties of 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine?

15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine has a molecular weight of 1111.92 g/mol, XLogP of 16.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N,12,18,37-heptakis-phenyl-22,28-dioxa-12,18,37-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.027,42.029,41.030,38.031,36.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24,26,29(41),30(38),31,33,35,39-octadecaene-15,25-diamine is sourced from PubChem (CID 163678802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).