21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene

C59H50BN3O2 — CID 176802074

About 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene

21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene (PubChem CID 176802074) has the molecular formula C59H50BN3O2 and a molecular weight of 843.88 g/mol. Its IUPAC name is 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

• Compound Name: 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene
• PubChem CID: 176802074
• Molecular Formula: C59H50BN3O2
• Molecular Weight: 843.88 g/mol
• Exact Mass: 843.40
• IUPAC Name: 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(cc23)Oc2cccc3c2B4c2ccccc2N3c2cccc(C(C)(C)C)c2)nc2ccccc21
• InChI: InChI=1S/C59H50BN3O2/c1-35(2)43-30-38(37-18-9-8-10-19-37)31-44(36(3)4)56(43)63-50-27-14-12-25-48(50)61-58(63)42-23-16-22-41-45-33-54-47(34-53(45)65-57(41)42)60-46-24-11-13-26-49(46)62(51-28-17-29-52(64-54)55(51)60)40-21-15-20-39(32-40)59(5,6)7/h8-36H,1-7H3
• InChIKey: YYNHTKOJUFOPQW-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 43.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.88
LogP ≤ 5	14.21
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 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene?

The IUPAC name of 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene (CID 176802074) is 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene.

What is the SMILES notation for 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene?

The canonical SMILES for 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(cc23)Oc2cccc3c2B4c2ccccc2N3c2cccc(C(C)(C)C)c2)nc2ccccc21.

What is the InChIKey of 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene?

The InChIKey is YYNHTKOJUFOPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H50BN3O2/c1-35(2)43-30-38(37-18-9-8-10-19-37)31-44(36(3)4)56(43)63-50-27-14-12-25-48(50)61-58(63)42-23-16-22-41-45-33-54-47(34-53(45)65-57(41)42)60-46-24-11-13-26-49(46)62(51-28-17-29-52(64-54)55(51)60)40-21-15-20-39(32-40)59(5,6)7/h8-36H,1-7H3.

What are the key properties of 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene?

21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene has a molecular weight of 843.88 g/mol, XLogP of 14.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 176802074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).