22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene

C67H50BN3 — CID 176826051

About 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene

22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene (PubChem CID 176826051) has the molecular formula C67H50BN3 and a molecular weight of 908.98 g/mol. Its IUPAC name is 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene.

Molecular Properties

• Compound Name: 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene
• PubChem CID: 176826051
• Molecular Formula: C67H50BN3
• Molecular Weight: 908.98 g/mol
• Exact Mass: 908.42
• IUPAC Name: 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene
• SMILES: [2H]C(C)(C)c1ccc2c(c1)B1c3c(cc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)cc3-n3c4ccc(C(C)C)cc4c4cc5c(c1c43)-c1ccccc1C5(C)C)N2c1ccccc1
• InChI: InChI=1S/C67H50BN3/c1-37(2)40-27-29-54-49(32-40)50-36-52-61(48-21-12-13-24-51(48)67(52,5)6)65-66(50)71(54)59-35-43(34-58-64(59)68(65)53-33-41(38(3)4)28-30-55(53)69(58)42-17-8-7-9-18-42)70-56-25-15-23-47-45-20-11-10-19-44(45)46-22-14-16-39-26-31-57(70)63(60(39)46)62(47)56/h7-38H,1-6H3/i38D
• InChIKey: YWCQWTLSEPTWIW-WKBHQJRHSA-N
• XLogP: 15.85
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.98
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene?

The IUPAC name of 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene (CID 176826051) is 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene.

What is the SMILES notation for 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene?

The canonical SMILES for 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene is [2H]C(C)(C)c1ccc2c(c1)B1c3c(cc(-n4c5cccc6c5c5c7c(cccc7ccc54)-c4ccccc4-6)cc3-n3c4ccc(C(C)C)cc4c4cc5c(c1c43)-c1ccccc1C5(C)C)N2c1ccccc1.

What is the InChIKey of 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene?

The InChIKey is YWCQWTLSEPTWIW-WKBHQJRHSA-N. The full InChI is InChI=1S/C67H50BN3/c1-37(2)40-27-29-54-49(32-40)50-36-52-61(48-21-12-13-24-51(48)67(52,5)6)65-66(50)71(54)59-35-43(34-58-64(59)68(65)53-33-41(38(3)4)28-30-55(53)69(58)42-17-8-7-9-18-42)70-56-25-15-23-47-45-20-11-10-19-44(45)46-22-14-16-39-26-31-57(70)63(60(39)46)62(47)56/h7-38H,1-6H3/i38D.

What are the key properties of 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene?

22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene has a molecular weight of 908.98 g/mol, XLogP of 15.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-29-(2-deuteriopropan-2-yl)-9,9-dimethyl-25-phenyl-15-propan-2-yl-19,25-diaza-32-boranonacyclo[17.13.1.120,24.02,10.03,8.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),3,5,7,11,13(18),14,16,20(34),21,23,26(31),27,29-pentadecaene is sourced from PubChem (CID 176826051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).