5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile

C43H24BN3O4 — CID 163512312

About 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile

5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile (PubChem CID 163512312) has the molecular formula C43H24BN3O4 and a molecular weight of 657.49 g/mol. Its IUPAC name is 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile.

Molecular Properties

• Compound Name: 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile
• PubChem CID: 163512312
• Molecular Formula: C43H24BN3O4
• Molecular Weight: 657.49 g/mol
• Exact Mass: 657.19
• IUPAC Name: 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile
• SMILES: N#Cc1cc2c3c(c1)Oc1cc(N4c5ccccc5Oc5ccccc54)ccc1B3c1ccc(N3c4ccccc4Oc4ccccc43)cc1O2
• InChI: InChI=1S/C43H24BN3O4/c45-25-26-21-41-43-42(22-26)51-40-24-28(47-33-11-3-7-15-37(33)49-38-16-8-4-12-34(38)47)18-20-30(40)44(43)29-19-17-27(23-39(29)50-41)46-31-9-1-5-13-35(31)48-36-14-6-2-10-32(36)46/h1-24H
• InChIKey: DDSJNOSLDITUQH-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 67.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.49
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile?

The IUPAC name of 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile (CID 163512312) is 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile.

What is the SMILES notation for 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile?

The canonical SMILES for 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile is N#Cc1cc2c3c(c1)Oc1cc(N4c5ccccc5Oc5ccccc54)ccc1B3c1ccc(N3c4ccccc4Oc4ccccc43)cc1O2.

What is the InChIKey of 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile?

The InChIKey is DDSJNOSLDITUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24BN3O4/c45-25-26-21-41-43-42(22-26)51-40-24-28(47-33-11-3-7-15-37(33)49-38-16-8-4-12-34(38)47)18-20-30(40)44(43)29-19-17-27(23-39(29)50-41)46-31-9-1-5-13-35(31)48-36-14-6-2-10-32(36)46/h1-24H.

What are the key properties of 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile?

5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile has a molecular weight of 657.49 g/mol, XLogP of 9.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile is sourced from PubChem (CID 163512312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).