5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

C52H45BN4O2 — CID 159067547

About 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 159067547) has the molecular formula C52H45BN4O2 and a molecular weight of 768.77 g/mol. Its IUPAC name is 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 159067547
• Molecular Formula: C52H45BN4O2
• Molecular Weight: 768.77 g/mol
• Exact Mass: 768.36
• IUPAC Name: 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cc1cc(C)c(-n2c(-c3ccc4c(c3)B3c5cc6c(cc5Oc5cc(C(C)C)cc(c53)O4)c3ccccc3n6-c3cc(C(C)(C)C)ccn3)nc3ccccc32)c(C)c1
• InChI: InChI=1S/C52H45BN4O2/c1-29(2)34-24-46-49-47(25-34)59-45-27-37-36-13-9-11-15-41(36)56(48-26-35(19-20-54-48)52(6,7)8)43(37)28-39(45)53(49)38-23-33(17-18-44(38)58-46)51-55-40-14-10-12-16-42(40)57(51)50-31(4)21-30(3)22-32(50)5/h9-29H,1-8H3
• InChIKey: FRZQHHSVNLWUME-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.77
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (CID 159067547) is 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is Cc1cc(C)c(-n2c(-c3ccc4c(c3)B3c5cc6c(cc5Oc5cc(C(C)C)cc(c53)O4)c3ccccc3n6-c3cc(C(C)(C)C)ccn3)nc3ccccc32)c(C)c1.

What is the InChIKey of 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is FRZQHHSVNLWUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45BN4O2/c1-29(2)34-24-46-49-47(25-34)59-45-27-37-36-13-9-11-15-41(36)56(48-26-35(19-20-54-48)52(6,7)8)43(37)28-39(45)53(49)38-23-33(17-18-44(38)58-46)51-55-40-14-10-12-16-42(40)57(51)50-31(4)21-30(3)22-32(50)5/h9-29H,1-8H3.

What are the key properties of 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 768.77 g/mol, XLogP of 11.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butyl-2-pyridinyl)-18-propan-2-yl-25-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 159067547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).