19,26-bis(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

C58H45BN2 — CID 171761751

About 19,26-bis(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

19,26-bis(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 171761751) has the molecular formula C58H45BN2 and a molecular weight of 780.82 g/mol. Its IUPAC name is 19,26-bis(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: 19,26-bis(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: 171761751
• Molecular Formula: C58H45BN2
• Molecular Weight: 780.82 g/mol
• Exact Mass: 780.37
• IUPAC Name: 19,26-bis(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(cc(-c6cc(C)cc(C)c6)cc53)-c3cccc5c6ccc7ccccc7c6n4c35)cc2)c1
• InChI: InChI=1S/C58H45BN2/c1-34-22-35(2)26-43(25-34)40-14-18-47(19-15-40)60-54-21-17-42(44-27-36(3)23-37(4)28-44)32-53(54)59-56-52(31-46(33-55(56)60)45-29-38(5)24-39(6)30-45)50-13-9-12-49-51-20-16-41-10-7-8-11-48(41)57(51)61(59)58(49)50/h7-33H,1-6H3
• InChIKey: GJSFSNFLYCIHSE-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.82
LogP ≤ 5	14.22
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 19,26-bis(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 19,26-bis(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 171761751) is 19,26-bis(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 19,26-bis(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 19,26-bis(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(cc(-c6cc(C)cc(C)c6)cc53)-c3cccc5c6ccc7ccccc7c6n4c35)cc2)c1.

What is the InChIKey of 19,26-bis(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 GJSFSNFLYCIHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45BN2/c1-34-22-35(2)26-43(25-34)40-14-18-47(19-15-40)60-54-21-17-42(44-27-36(3)23-37(4)28-44)32-53(54)59-56-52(31-46(33-55(56)60)45-29-38(5)24-39(6)30-45)50-13-9-12-49-51-20-16-41-10-7-8-11-48(41)57(51)61(59)58(49)50/h7-33H,1-6H3.

What are the key properties of 19,26-bis(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?

19,26-bis(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 780.82 g/mol, XLogP of 14.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19,26-bis(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 171761751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).