27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine

C59H38BN3 — CID 169305846

About 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine

27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine (PubChem CID 169305846) has the molecular formula C59H38BN3 and a molecular weight of 799.79 g/mol. Its IUPAC name is 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine.

Molecular Properties

• Compound Name: 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine
• PubChem CID: 169305846
• Molecular Formula: C59H38BN3
• Molecular Weight: 799.79 g/mol
• Exact Mass: 799.32
• IUPAC Name: 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine
• SMILES: Cc1c2c(cc3cc4ccccc4cc13)B1c3c(cc(N)cc3N2c2cc(-c3ccccc3)cc(-c3ccccc3)c2)-c2cc3ccccc3c3c4c5ccccc5ccc4n1c23
• InChI: InChI=1S/C59H38BN3/c1-35-49-30-40-20-9-8-19-39(40)26-44(49)32-52-58(35)62(46-28-42(36-14-4-2-5-15-36)27-43(29-46)37-16-6-3-7-17-37)54-34-45(61)33-50-51-31-41-21-11-13-23-48(41)56-55-47-22-12-10-18-38(47)24-25-53(55)63(59(51)56)60(52)57(50)54/h2-34H,61H2,1H3
• InChIKey: SHVWXMURTNGCMP-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 34.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.79
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine?

The IUPAC name of 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine (CID 169305846) is 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine.

What is the SMILES notation for 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine?

The canonical SMILES for 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine is Cc1c2c(cc3cc4ccccc4cc13)B1c3c(cc(N)cc3N2c2cc(-c3ccccc3)cc(-c3ccccc3)c2)-c2cc3ccccc3c3c4c5ccccc5ccc4n1c23.

What is the InChIKey of 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine?

The InChIKey is SHVWXMURTNGCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38BN3/c1-35-49-30-40-20-9-8-19-39(40)26-44(49)32-52-58(35)62(46-28-42(36-14-4-2-5-15-36)27-43(29-46)37-16-6-3-7-17-37)54-34-45(61)33-50-51-31-41-21-11-13-23-48(41)56-55-47-22-12-10-18-38(47)24-25-53(55)63(59(51)56)60(52)57(50)54/h2-34H,61H2,1H3.

What are the key properties of 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine?

27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine has a molecular weight of 799.79 g/mol, XLogP of 14.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(3,5-diphenylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-amine is sourced from PubChem (CID 169305846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).