9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene

C66H53BN2 — CID 171761747

About 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene

9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene (PubChem CID 171761747) has the molecular formula C66H53BN2 and a molecular weight of 884.98 g/mol. Its IUPAC name is 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene.

Molecular Properties

• Compound Name: 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
• PubChem CID: 171761747
• Molecular Formula: C66H53BN2
• Molecular Weight: 884.98 g/mol
• Exact Mass: 884.43
• IUPAC Name: 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
• SMILES: Cc1cc(C)cc(-c2ccc(N3c4ccc(-c5cc(C)cc(C)c5)cc4B4c5c(cccc53)-c3cc(-c5cc(C)cc(C)c5)cc5c6cc(-c7cc(C)cc(C)c7)c7ccccc7c6n4c35)cc2)c1
• InChI: InChI=1S/C66H53BN2/c1-38-22-39(2)27-48(26-38)46-16-19-53(20-17-46)68-62-21-18-47(49-28-40(3)23-41(4)29-49)36-61(62)67-64-55(14-11-15-63(64)68)58-34-51(50-30-42(5)24-43(6)31-50)35-59-60-37-57(52-32-44(7)25-45(8)33-52)54-12-9-10-13-56(54)65(60)69(67)66(58)59/h9-37H,1-8H3
• InChIKey: QSFWKJHKDRDIHV-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.98
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

The IUPAC name of 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene (CID 171761747) is 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene.

What is the SMILES notation for 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

The canonical SMILES for 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene is Cc1cc(C)cc(-c2ccc(N3c4ccc(-c5cc(C)cc(C)c5)cc4B4c5c(cccc53)-c3cc(-c5cc(C)cc(C)c5)cc5c6cc(-c7cc(C)cc(C)c7)c7ccccc7c6n4c35)cc2)c1.

What is the InChIKey of 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

The InChIKey is QSFWKJHKDRDIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53BN2/c1-38-22-39(2)27-48(26-38)46-16-19-53(20-17-46)68-62-21-18-47(49-28-40(3)23-41(4)29-49)36-61(62)67-64-55(14-11-15-63(64)68)58-34-51(50-30-42(5)24-43(6)31-50)35-59-60-37-57(52-32-44(7)25-45(8)33-52)54-12-9-10-13-56(54)65(60)69(67)66(58)59/h9-37H,1-8H3.

What are the key properties of 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene has a molecular weight of 884.98 g/mol, XLogP of 16.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14,26-tris(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene is sourced from PubChem (CID 171761747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).