33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine

C80H56B3N5O — CID 162496411

About 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine

33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine (PubChem CID 162496411) has the molecular formula C80H56B3N5O and a molecular weight of 1135.80 g/mol. Its IUPAC name is 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine.

Molecular Properties

• Compound Name: 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine
• PubChem CID: 162496411
• Molecular Formula: C80H56B3N5O
• Molecular Weight: 1135.80 g/mol
• Exact Mass: 1135.48
• IUPAC Name: 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine
• SMILES: Cc1cccc(C)c1B1c2ccccc2N(c2ccccc2)c2cc3c4c(c21)Oc1ccccc1B4c1cc2c(cc1N3c1ccccc1)N(c1ccccc1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccccc1N3c1ccccc1
• InChI: InChI=1S/C80H56B3N5O/c1-53-28-27-29-54(2)76(53)83-63-43-22-25-46-68(63)86(58-36-15-6-16-37-58)74-52-73-78-80(79(74)83)89-75-47-26-23-44-64(75)82(78)66-50-65-69(51-70(66)88(73)60-40-19-8-20-41-60)87(59-38-17-7-18-39-59)72-49-61(84(55-30-9-3-10-31-55)56-32-11-4-12-33-56)48-71-77(72)81(65)62-42-21-24-45-67(62)85(71)57-34-13-5-14-35-57/h3-52H,1-2H3
• InChIKey: AHOQOSJLGWGGQE-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.80
LogP ≤ 5	14.56
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 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine?

The IUPAC name of 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine (CID 162496411) is 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine.

What is the SMILES notation for 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine?

The canonical SMILES for 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine is Cc1cccc(C)c1B1c2ccccc2N(c2ccccc2)c2cc3c4c(c21)Oc1ccccc1B4c1cc2c(cc1N3c1ccccc1)N(c1ccccc1)c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1ccccc1N3c1ccccc1.

What is the InChIKey of 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine?

The InChIKey is AHOQOSJLGWGGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56B3N5O/c1-53-28-27-29-54(2)76(53)83-63-43-22-25-46-68(63)86(58-36-15-6-16-37-58)74-52-73-78-80(79(74)83)89-75-47-26-23-44-64(75)82(78)66-50-65-69(51-70(66)88(73)60-40-19-8-20-41-60)87(59-38-17-7-18-39-59)72-49-61(84(55-30-9-3-10-31-55)56-32-11-4-12-33-56)48-71-77(72)81(65)62-42-21-24-45-67(62)85(71)57-34-13-5-14-35-57/h3-52H,1-2H3.

What are the key properties of 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine?

33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine has a molecular weight of 1135.80 g/mol, XLogP of 14.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-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),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine is sourced from PubChem (CID 162496411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).