2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile

C24H11BN4O2 — CID 164931565

About 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile

2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile (PubChem CID 164931565) has the molecular formula C24H11BN4O2 and a molecular weight of 398.19 g/mol. Its IUPAC name is 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile
• PubChem CID: 164931565
• Molecular Formula: C24H11BN4O2
• Molecular Weight: 398.19 g/mol
• Exact Mass: 398.10
• IUPAC Name: 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1
• InChI: InChI=1S/C24H11BN4O2/c1-27-22-12-15(13-26)28-24(29-22)14-10-20-23-21(11-14)31-19-9-5-3-7-17(19)25(23)16-6-2-4-8-18(16)30-20/h2-12H
• InChIKey: WKYRBIOGHOWLBA-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 72.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.19
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile?

The IUPAC name of 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile (CID 164931565) is 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile.

What is the SMILES notation for 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile?

The canonical SMILES for 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile is [C-]#[N+]c1cc(C#N)nc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)n1.

What is the InChIKey of 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile?

The InChIKey is WKYRBIOGHOWLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11BN4O2/c1-27-22-12-15(13-26)28-24(29-22)14-10-20-23-21(11-14)31-19-9-5-3-7-17(19)25(23)16-6-2-4-8-18(16)30-20/h2-12H.

What are the key properties of 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile?

2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile has a molecular weight of 398.19 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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-11-yl)-6-isocyanopyrimidine-4-carbonitrile is sourced from PubChem (CID 164931565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).