12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene

C56H45BN8 — CID 160648162

About 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene

12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene (PubChem CID 160648162) has the molecular formula C56H45BN8 and a molecular weight of 845.87 g/mol. Its IUPAC name is 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene
• PubChem CID: 160648162
• Molecular Formula: C56H45BN8
• Molecular Weight: 845.87 g/mol
• Exact Mass: 845.42
• IUPAC Name: 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(c5ccccc5n2-c2cncnc2)B4c2c4c5c(cccc5n2-c2cncnc2)-c2cc(C(C)(C)C)ccc2N34)c([2H])c1[2H]
• InChI: InChI=1S/C56H45BN8/c1-55(2,3)36-19-22-38(23-20-36)63-47-25-35(34-13-8-7-9-14-34)26-48-51(47)57(50-42-15-10-11-17-44(42)64(54(50)63)40-30-60-33-61-31-40)53-52-49-41(16-12-18-46(49)62(53)39-28-58-32-59-29-39)43-27-37(56(4,5)6)21-24-45(43)65(48)52/h7-33H,1-6H3/i7D,8D,9D,13D,14D
• InChIKey: GYZNYWDVBGWXPW-GTOSYDGUSA-N
• XLogP: 11.48
• TPSA: 67.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.87
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene?

The IUPAC name of 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene (CID 160648162) is 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene.

What is the SMILES notation for 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene?

The canonical SMILES for 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(c5ccccc5n2-c2cncnc2)B4c2c4c5c(cccc5n2-c2cncnc2)-c2cc(C(C)(C)C)ccc2N34)c([2H])c1[2H].

What is the InChIKey of 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene?

The InChIKey is GYZNYWDVBGWXPW-GTOSYDGUSA-N. The full InChI is InChI=1S/C56H45BN8/c1-55(2,3)36-19-22-38(23-20-36)63-47-25-35(34-13-8-7-9-14-34)26-48-51(47)57(50-42-15-10-11-17-44(42)64(54(50)63)40-30-60-33-61-31-40)53-52-49-41(16-12-18-46(49)62(53)39-28-58-32-59-29-39)43-27-37(56(4,5)6)21-24-45(43)65(48)52/h7-33H,1-6H3/i7D,8D,9D,13D,14D.

What are the key properties of 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene?

12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene has a molecular weight of 845.87 g/mol, XLogP of 11.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-tert-butyl-22-(4-tert-butylphenyl)-19-(2,3,4,5,6-pentadeuteriophenyl)-24,33-di(pyrimidin-5-yl)-16,22,24,33-tetraza-1-boranonacyclo[15.14.1.12,5.03,16.04,9.010,15.021,32.023,31.025,30]tritriaconta-2,4(9),5,7,10(15),11,13,17,19,21(32),23(31),25,27,29-tetradecaene is sourced from PubChem (CID 160648162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).