3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine

C42H29BN2O2 — CID 144878772

About 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine

3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine (PubChem CID 144878772) has the molecular formula C42H29BN2O2 and a molecular weight of 604.52 g/mol. Its IUPAC name is 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine.

Molecular Properties

• Compound Name: 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine
• PubChem CID: 144878772
• Molecular Formula: C42H29BN2O2
• Molecular Weight: 604.52 g/mol
• Exact Mass: 604.23
• IUPAC Name: 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine
• SMILES: Cc1cncc(-c2cccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cccc(-c6cncc(C)c6)c4)cc3O5)c2)c1
• InChI: InChI=1S/C42H29BN2O2/c1-26-16-34(24-44-22-26)30-8-3-6-28(18-30)32-12-14-36-40(20-32)46-38-10-5-11-39-42(38)43(36)37-15-13-33(21-41(37)47-39)29-7-4-9-31(19-29)35-17-27(2)23-45-25-35/h3-25H,1-2H3
• InChIKey: RNMFUVFSTFJRLV-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 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine?

The IUPAC name of 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine (CID 144878772) is 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine.

What is the SMILES notation for 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine?

The canonical SMILES for 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine is Cc1cncc(-c2cccc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cccc(-c6cncc(C)c6)c4)cc3O5)c2)c1.

What is the InChIKey of 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine?

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

What are the key properties of 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine?

3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]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 3-methyl-5-[3-[17-[3-(5-methyl-3-pyridinyl)phenyl]-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-5-yl]phenyl]pyridine is sourced from PubChem (CID 144878772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).