8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]

C43H29BN2 — CID 155605491

About 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]

8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine] (PubChem CID 155605491) has the molecular formula C43H29BN2 and a molecular weight of 584.53 g/mol. Its IUPAC name is 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine].

Molecular Properties

• Compound Name: 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]
• PubChem CID: 155605491
• Molecular Formula: C43H29BN2
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.24
• IUPAC Name: 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]
• SMILES: c1ccc(B2c3ccccc3N3c4ccccc4C4(c5ccccc5N(c5ccccc5)c5ccccc54)c4cccc2c43)cc1
• InChI: InChI=1S/C43H29BN2/c1-3-16-30(17-4-1)44-36-24-10-14-29-41(36)46-40-28-13-9-22-34(40)43(35-23-15-25-37(44)42(35)46)32-20-7-11-26-38(32)45(31-18-5-2-6-19-31)39-27-12-8-21-33(39)43/h1-29H
• InChIKey: ZTDGUHBOUMEXHD-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]?

The IUPAC name of 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine] (CID 155605491) is 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine].

What is the SMILES notation for 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]?

The canonical SMILES for 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine] is c1ccc(B2c3ccccc3N3c4ccccc4C4(c5ccccc5N(c5ccccc5)c5ccccc54)c4cccc2c43)cc1.

What is the InChIKey of 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]?

The InChIKey is ZTDGUHBOUMEXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BN2/c1-3-16-30(17-4-1)44-36-24-10-14-29-41(36)46-40-28-13-9-22-34(40)43(35-23-15-25-37(44)42(35)46)32-20-7-11-26-38(32)45(31-18-5-2-6-19-31)39-27-12-8-21-33(39)43/h1-29H.

What are the key properties of 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine]?

8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine] has a molecular weight of 584.53 g/mol, XLogP of 8.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,10'-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,9'-acridine] is sourced from PubChem (CID 155605491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).