N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine

C78H52B3N5O — CID 162496441

About N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine

N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine (PubChem CID 162496441) has the molecular formula C78H52B3N5O and a molecular weight of 1107.74 g/mol. Its IUPAC name is N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine.

Molecular Properties

• Compound Name: N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine
• PubChem CID: 162496441
• Molecular Formula: C78H52B3N5O
• Molecular Weight: 1107.74 g/mol
• Exact Mass: 1107.45
• IUPAC Name: N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine
• SMILES: c1ccc(B2c3ccccc3N(c3ccccc3)c3cc4c5c(c32)Oc2ccccc2B5c2cc3c(cc2N4c2ccccc2)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1
• InChI: InChI=1S/C78H52B3N5O/c1-8-28-53(29-9-1)79-61-42-22-25-45-66(61)84(57-36-16-5-17-37-57)72-52-73-77-78(76(72)79)87-74-47-27-24-44-63(74)81(77)65-50-64-68(51-69(65)86(73)59-40-20-7-21-41-59)85(58-38-18-6-19-39-58)71-49-60(82(54-30-10-2-11-31-54)55-32-12-3-13-33-55)48-70-75(71)80(64)62-43-23-26-46-67(62)83(70)56-34-14-4-15-35-56/h1-52H
• InChIKey: ILIXRQXIDXQGFY-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.74
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine?

The IUPAC name of N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine (CID 162496441) is N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine.

What is the SMILES notation for N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine?

The canonical SMILES for N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine is c1ccc(B2c3ccccc3N(c3ccccc3)c3cc4c5c(c32)Oc2ccccc2B5c2cc3c(cc2N4c2ccccc2)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1.

What is the InChIKey of N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine?

The InChIKey is ILIXRQXIDXQGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H52B3N5O/c1-8-28-53(29-9-1)79-61-42-22-25-45-66(61)84(57-36-16-5-17-37-57)72-52-73-77-78(76(72)79)87-74-47-27-24-44-63(74)81(77)65-50-64-68(51-69(65)86(73)59-40-20-7-21-41-59)85(58-38-18-6-19-39-58)71-49-60(82(54-30-10-2-11-31-54)55-32-12-3-13-33-55)48-70-75(71)80(64)62-43-23-26-46-67(62)83(70)56-34-14-4-15-35-56/h1-52H.

What are the key properties of N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine?

N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine has a molecular weight of 1107.74 g/mol, XLogP of 13.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine is sourced from PubChem (CID 162496441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).