6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene

C78H47BN4 — CID 169072803

About 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene

6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene (PubChem CID 169072803) has the molecular formula C78H47BN4 and a molecular weight of 1051.07 g/mol. Its IUPAC name is 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene.

Molecular Properties

• Compound Name: 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
• PubChem CID: 169072803
• Molecular Formula: C78H47BN4
• Molecular Weight: 1051.07 g/mol
• Exact Mass: 1050.39
• IUPAC Name: 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
• SMILES: c1ccc(-c2ccc(N3c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc5c4B(c4cc6ccc7cccc8ccc(c43)c6c78)c3cc4ccc6cccc7ccc(c3N5c3ccc(-c5ccccc5)cc3)c4c67)cc2)cc1
• InChI: InChI=1S/C78H47BN4/c1-5-15-48(16-6-1)50-31-37-61(38-32-50)82-69-45-60(78-80-67(52-19-9-3-10-20-52)47-68(81-78)53-21-11-4-12-22-53)46-70-75(69)79(65-43-58-29-27-54-23-13-25-56-35-41-63(76(65)82)73(58)71(54)56)66-44-59-30-28-55-24-14-26-57-36-42-64(74(59)72(55)57)77(66)83(70)62-39-33-51(34-40-62)49-17-7-2-8-18-49/h1-47H
• InChIKey: WAARGNNMINPNAF-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.07
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene?

The IUPAC name of 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene (CID 169072803) is 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene.

What is the SMILES notation for 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene?

The canonical SMILES for 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene is c1ccc(-c2ccc(N3c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc5c4B(c4cc6ccc7cccc8ccc(c43)c6c78)c3cc4ccc6cccc7ccc(c3N5c3ccc(-c5ccccc5)cc3)c4c67)cc2)cc1.

What is the InChIKey of 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene?

The InChIKey is WAARGNNMINPNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47BN4/c1-5-15-48(16-6-1)50-31-37-61(38-32-50)82-69-45-60(78-80-67(52-19-9-3-10-20-52)47-68(81-78)53-21-11-4-12-22-53)46-70-75(69)79(65-43-58-29-27-54-23-13-25-56-35-41-63(76(65)82)73(58)71(54)56)66-44-59-30-28-55-24-14-26-57-36-42-64(74(59)72(55)57)77(66)83(70)62-39-33-51(34-40-62)49-17-7-2-8-18-49/h1-47H.

What are the key properties of 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene?

6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene has a molecular weight of 1051.07 g/mol, XLogP of 18.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene is sourced from PubChem (CID 169072803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).