2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine

C30H20BNO2 — CID 144879502

About 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine

2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine (PubChem CID 144879502) has the molecular formula C30H20BNO2 and a molecular weight of 437.31 g/mol. Its IUPAC name is 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine.

Molecular Properties

• Compound Name: 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine
• PubChem CID: 144879502
• Molecular Formula: C30H20BNO2
• Molecular Weight: 437.31 g/mol
• Exact Mass: 437.16
• IUPAC Name: 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine
• SMILES: Cc1cccc(-c2cccc(-c3ccc4c5c3Oc3ccccc3B5c3ccccc3O4)c2)n1
• InChI: InChI=1S/C30H20BNO2/c1-19-8-6-13-25(32-19)21-10-7-9-20(18-21)22-16-17-28-29-30(22)34-27-15-5-3-12-24(27)31(29)23-11-2-4-14-26(23)33-28/h2-18H,1H3
• InChIKey: VBDBDDSYLHSTFY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.31
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine?

The IUPAC name of 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine (CID 144879502) is 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine.

What is the SMILES notation for 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine?

The canonical SMILES for 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine is Cc1cccc(-c2cccc(-c3ccc4c5c3Oc3ccccc3B5c3ccccc3O4)c2)n1.

What is the InChIKey of 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine?

The InChIKey is VBDBDDSYLHSTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BNO2/c1-19-8-6-13-25(32-19)21-10-7-9-20(18-21)22-16-17-28-29-30(22)34-27-15-5-3-12-24(27)31(29)23-11-2-4-14-26(23)33-28/h2-18H,1H3.

What are the key properties of 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine?

2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine has a molecular weight of 437.31 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine is sourced from PubChem (CID 144879502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).