19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene

C71H63BN2 — CID 171751902

About 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene

19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene (PubChem CID 171751902) has the molecular formula C71H63BN2 and a molecular weight of 955.11 g/mol. Its IUPAC name is 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene.

Molecular Properties

• Compound Name: 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
• PubChem CID: 171751902
• Molecular Formula: C71H63BN2
• Molecular Weight: 955.11 g/mol
• Exact Mass: 954.51
• IUPAC Name: 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
• SMILES: Cc1ccccc1-c1cccc2c1ccc1c2c2cccc3c2n1B1c2cc(-c4ccc(C(C)(C)C)cc4)ccc2N(c2ccc(-c4ccc(C(C)(C)C)cc4)cc2)c2cc(-c4ccc(C(C)(C)C)cc4)cc-3c21
• InChI: InChI=1S/C71H63BN2/c1-44-15-11-12-16-55(44)56-17-13-18-58-57(56)38-40-64-66(58)60-20-14-19-59-61-41-50(48-25-34-53(35-26-48)71(8,9)10)43-65-67(61)72(74(64)68(59)60)62-42-49(47-23-32-52(33-24-47)70(5,6)7)29-39-63(62)73(65)54-36-27-46(28-37-54)45-21-30-51(31-22-45)69(2,3)4/h11-43H,1-10H3
• InChIKey: ZFUYJLJQZODWRH-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.11
LogP ≤ 5	18.23
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(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

The IUPAC name of 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene (CID 171751902) is 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene.

What is the SMILES notation for 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

The canonical SMILES for 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene is Cc1ccccc1-c1cccc2c1ccc1c2c2cccc3c2n1B1c2cc(-c4ccc(C(C)(C)C)cc4)ccc2N(c2ccc(-c4ccc(C(C)(C)C)cc4)cc2)c2cc(-c4ccc(C(C)(C)C)cc4)cc-3c21.

What is the InChIKey of 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

The InChIKey is ZFUYJLJQZODWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H63BN2/c1-44-15-11-12-16-55(44)56-17-13-18-58-57(56)38-40-64-66(58)60-20-14-19-59-61-41-50(48-25-34-53(35-26-48)71(8,9)10)43-65-67(61)72(74(64)68(59)60)62-42-49(47-23-32-52(33-24-47)70(5,6)7)29-39-63(62)73(65)54-36-27-46(28-37-54)45-21-30-51(31-22-45)69(2,3)4/h11-43H,1-10H3.

What are the key properties of 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene has a molecular weight of 955.11 g/mol, XLogP of 18.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19,26-bis(4-tert-butylphenyl)-22-[4-(4-tert-butylphenyl)phenyl]-6-(2-methylphenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5(10),6,8,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene is sourced from PubChem (CID 171751902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).