19-tert-butyl-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

C70H61BN2 — CID 171761770

About 19-tert-butyl-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

19-tert-butyl-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 171761770) has the molecular formula C70H61BN2 and a molecular weight of 941.08 g/mol. Its IUPAC name is 19-tert-butyl-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: 19-tert-butyl-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: 171761770
• Molecular Formula: C70H61BN2
• Molecular Weight: 941.08 g/mol
• Exact Mass: 940.49
• IUPAC Name: 19-tert-butyl-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(cc(C(C)(C)C)cc53)-c3cc(-c5cc(C)cc(C)c5)cc5c6cc(-c7cc(C)cc(C)c7)c7ccccc7c6n4c35)cc2)c1
• InChI: InChI=1S/C70H61BN2/c1-40-22-41(2)27-50(26-40)48-16-19-56(20-17-48)72-65-21-18-49(51-28-42(3)23-43(4)29-51)36-64(65)71-67-60(37-55(38-66(67)72)70(9,10)11)61-34-53(52-30-44(5)24-45(6)31-52)35-62-63-39-59(54-32-46(7)25-47(8)33-54)57-14-12-13-15-58(57)68(63)73(71)69(61)62/h12-39H,1-11H3
• InChIKey: NKUBEKDAFJPKNJ-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.08
LogP ≤ 5	17.80
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-tert-butyl-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 19-tert-butyl-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 171761770) is 19-tert-butyl-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 19-tert-butyl-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 19-tert-butyl-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(cc(C(C)(C)C)cc53)-c3cc(-c5cc(C)cc(C)c5)cc5c6cc(-c7cc(C)cc(C)c7)c7ccccc7c6n4c35)cc2)c1.

What is the InChIKey of 19-tert-butyl-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 NKUBEKDAFJPKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H61BN2/c1-40-22-41(2)27-50(26-40)48-16-19-56(20-17-48)72-65-21-18-49(51-28-42(3)23-43(4)29-51)36-64(65)71-67-60(37-55(38-66(67)72)70(9,10)11)61-34-53(52-30-44(5)24-45(6)31-52)35-62-63-39-59(54-32-46(7)25-47(8)33-54)57-14-12-13-15-58(57)68(63)73(71)69(61)62/h12-39H,1-11H3.

What are the key properties of 19-tert-butyl-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?

19-tert-butyl-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 941.08 g/mol, XLogP of 17.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-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 171761770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).