2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine

C42H29BN2O2 — CID 144879544

About 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine

2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine (PubChem CID 144879544) has the molecular formula C42H29BN2O2 and a molecular weight of 604.52 g/mol. Its IUPAC name is 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine.

Molecular Properties

• Compound Name: 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine
• PubChem CID: 144879544
• Molecular Formula: C42H29BN2O2
• Molecular Weight: 604.52 g/mol
• Exact Mass: 604.23
• IUPAC Name: 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine
• SMILES: Cc1cc(-c2cc(-c3ccnc(C)c3)c3c4c2Oc2c(cccc2-c2ccccc2)B4c2cccc(-c4ccccc4)c2O3)ccn1
• InChI: InChI=1S/C42H29BN2O2/c1-26-23-30(19-21-44-26)34-25-35(31-20-22-45-27(2)24-31)42-38-41(34)46-39-32(28-11-5-3-6-12-28)15-9-17-36(39)43(38)37-18-10-16-33(40(37)47-42)29-13-7-4-8-14-29/h3-25H,1-2H3
• InChIKey: HMEHRKWDFFEQNV-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.52
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine?

The IUPAC name of 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine (CID 144879544) is 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine.

What is the SMILES notation for 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine?

The canonical SMILES for 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine is Cc1cc(-c2cc(-c3ccnc(C)c3)c3c4c2Oc2c(cccc2-c2ccccc2)B4c2cccc(-c4ccccc4)c2O3)ccn1.

What is the InChIKey of 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine?

The InChIKey is HMEHRKWDFFEQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BN2O2/c1-26-23-30(19-21-44-26)34-25-35(31-20-22-45-27(2)24-31)42-38-41(34)46-39-32(28-11-5-3-6-12-28)15-9-17-36(39)43(38)37-18-10-16-33(40(37)47-42)29-13-7-4-8-14-29/h3-25H,1-2H3.

What are the key properties of 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine?

2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine has a molecular weight of 604.52 g/mol, XLogP of 8.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[12-(2-methyl-4-pyridinyl)-6,16-diphenyl-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-10-yl]pyridine is sourced from PubChem (CID 144879544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).