15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine

C60H50BN3O2 — CID 167384681

About 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine

15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine (PubChem CID 167384681) has the molecular formula C60H50BN3O2 and a molecular weight of 855.89 g/mol. Its IUPAC name is 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine.

Molecular Properties

• Compound Name: 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine
• PubChem CID: 167384681
• Molecular Formula: C60H50BN3O2
• Molecular Weight: 855.89 g/mol
• Exact Mass: 855.40
• IUPAC Name: 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine
• SMILES: Cc1cccc(C)c1N1c2cc3oc4ccccc4c3cc2B2c3oc4cc5c(cc4c3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc1c32)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C60H50BN3O2/c1-37-19-18-20-38(2)56(37)64-49-36-54-44(43-27-16-17-28-52(43)65-54)34-48(49)61-55-50(31-42(32-51(55)64)62(39-21-10-7-11-22-39)40-23-12-8-13-24-40)63(41-25-14-9-15-26-41)57-45-33-46-47(35-53(45)66-58(57)61)60(5,6)30-29-59(46,3)4/h7-28,31-36H,29-30H2,1-6H3
• InChIKey: MFNVUENEIOLEQW-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.89
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine?

The IUPAC name of 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine (CID 167384681) is 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine.

What is the SMILES notation for 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine?

The canonical SMILES for 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine is Cc1cccc(C)c1N1c2cc3oc4ccccc4c3cc2B2c3oc4cc5c(cc4c3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc1c32)C(C)(C)CCC5(C)C.

What is the InChIKey of 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine?

The InChIKey is MFNVUENEIOLEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50BN3O2/c1-37-19-18-20-38(2)56(37)64-49-36-54-44(43-27-16-17-28-52(43)65-54)34-48(49)61-55-50(31-42(32-51(55)64)62(39-21-10-7-11-22-39)40-23-12-8-13-24-40)63(41-25-14-9-15-26-41)57-45-33-46-47(35-53(45)66-58(57)61)60(5,6)30-29-59(46,3)4/h7-28,31-36H,29-30H2,1-6H3.

What are the key properties of 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine?

15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine has a molecular weight of 855.89 g/mol, XLogP of 14.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,6-dimethylphenyl)-26,26,29,29-tetramethyl-N,N,21-triphenyl-11,33-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22(34),23,25(30),31-tridecaen-18-amine is sourced from PubChem (CID 167384681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).