3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine

C29H18BNO2 — CID 144879443

About 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine

3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine (PubChem CID 144879443) has the molecular formula C29H18BNO2 and a molecular weight of 423.28 g/mol. Its IUPAC name is 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine
• PubChem CID: 144879443
• Molecular Formula: C29H18BNO2
• Molecular Weight: 423.28 g/mol
• Exact Mass: 423.14
• IUPAC Name: 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine
• SMILES: c1cncc(-c2ccc(-c3ccc4c(c3)B3c5ccccc5Oc5cccc(c53)O4)cc2)c1
• InChI: InChI=1S/C29H18BNO2/c1-2-7-25-23(6-1)30-24-17-21(19-10-12-20(13-11-19)22-5-4-16-31-18-22)14-15-26(24)33-28-9-3-8-27(32-25)29(28)30/h1-18H
• InChIKey: BTWNTYBOMQMCIV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.28
LogP ≤ 5	5.14
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 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine?

The IUPAC name of 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine (CID 144879443) is 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine.

What is the SMILES notation for 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine?

The canonical SMILES for 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine is c1cncc(-c2ccc(-c3ccc4c(c3)B3c5ccccc5Oc5cccc(c53)O4)cc2)c1.

What is the InChIKey of 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine?

The InChIKey is BTWNTYBOMQMCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BNO2/c1-2-7-25-23(6-1)30-24-17-21(19-10-12-20(13-11-19)22-5-4-16-31-18-22)14-15-26(24)33-28-9-3-8-27(32-25)29(28)30/h1-18H.

What are the key properties of 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine?

3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine has a molecular weight of 423.28 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)phenyl]pyridine is sourced from PubChem (CID 144879443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).