1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline

C43H30BN3O2 — CID 159472866

About 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline

1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline (PubChem CID 159472866) has the molecular formula C43H30BN3O2 and a molecular weight of 631.54 g/mol. Its IUPAC name is 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline.

Molecular Properties

• Compound Name: 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline
• PubChem CID: 159472866
• Molecular Formula: C43H30BN3O2
• Molecular Weight: 631.54 g/mol
• Exact Mass: 631.24
• IUPAC Name: 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline
• SMILES: Cc1cc(C)c(-n2c(-c3ccc4c(c3)B3c5cc(-c6nccc7ccccc67)ccc5Oc5cccc(c53)O4)nc3ccccc32)c(C)c1
• InChI: InChI=1S/C43H30BN3O2/c1-25-21-26(2)42(27(3)22-25)47-35-12-7-6-11-34(35)46-43(47)30-16-18-37-33(24-30)44-32-23-29(41-31-10-5-4-9-28(31)19-20-45-41)15-17-36(32)48-38-13-8-14-39(49-37)40(38)44/h4-24H,1-3H3
• InChIKey: YIDVJYJKZYBZMU-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.54
LogP ≤ 5	8.56
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 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline?

The IUPAC name of 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline (CID 159472866) is 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline.

What is the SMILES notation for 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline?

The canonical SMILES for 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline is Cc1cc(C)c(-n2c(-c3ccc4c(c3)B3c5cc(-c6nccc7ccccc67)ccc5Oc5cccc(c53)O4)nc3ccccc32)c(C)c1.

What is the InChIKey of 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline?

The InChIKey is YIDVJYJKZYBZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30BN3O2/c1-25-21-26(2)42(27(3)22-25)47-35-12-7-6-11-34(35)46-43(47)30-16-18-37-33(24-30)44-32-23-29(41-31-10-5-4-9-28(31)19-20-45-41)15-17-36(32)48-38-13-8-14-39(49-37)40(38)44/h4-24H,1-3H3.

What are the key properties of 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline?

1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline has a molecular weight of 631.54 g/mol, XLogP of 8.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[18-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]isoquinoline is sourced from PubChem (CID 159472866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).