23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene

C64H59BN2O2 — CID 174128167

About 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene

23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene (PubChem CID 174128167) has the molecular formula C64H59BN2O2 and a molecular weight of 899.00 g/mol. Its IUPAC name is 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene.

Molecular Properties

• Compound Name: 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene
• PubChem CID: 174128167
• Molecular Formula: C64H59BN2O2
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.47
• IUPAC Name: 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4ccc5oc6ccccc6c5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C64H59BN2O2/c1-61(2,3)39-24-27-41(28-25-39)67-51-37-48-47(63(7,8)32-33-64(48,9)10)35-46(51)57-58-52(36-45-42-20-14-16-22-53(42)69-60(45)57)66(50-30-26-40(62(4,5)6)34-44(50)38-18-12-11-13-19-38)59-49(65(58)67)29-31-55-56(59)43-21-15-17-23-54(43)68-55/h11-31,34-37H,32-33H2,1-10H3
• InChIKey: SWUXVIBEOQQJDJ-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.00
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene?

The IUPAC name of 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene (CID 174128167) is 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene.

What is the SMILES notation for 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene?

The canonical SMILES for 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene is CC(C)(C)c1ccc(N2B3c4ccc5oc6ccccc6c5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene?

The InChIKey is SWUXVIBEOQQJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H59BN2O2/c1-61(2,3)39-24-27-41(28-25-39)67-51-37-48-47(63(7,8)32-33-64(48,9)10)35-46(51)57-58-52(36-45-42-20-14-16-22-53(42)69-60(45)57)66(50-30-26-40(62(4,5)6)34-44(50)38-18-12-11-13-19-38)59-49(65(58)67)29-31-55-56(59)43-21-15-17-23-54(43)68-55/h11-31,34-37H,32-33H2,1-10H3.

What are the key properties of 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene?

23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene has a molecular weight of 899.00 g/mol, XLogP of 16.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene is sourced from PubChem (CID 174128167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).