5',8-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-14,10'-benzo[b][1]benzoborinine]

C43H29B2N — CID 155605562

About 5',8-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-14,10'-benzo[b][1]benzoborinine]

5',8-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-14,10'-benzo[b][1]benzoborinine] (PubChem CID 155605562) has the molecular formula C43H29B2N and a molecular weight of 581.34 g/mol. Its IUPAC name is 5',8-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-14,10'-benzo[b][1]benzoborinine].

Molecular Properties

• Compound Name: 5',8-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-14,10'-benzo[b][1]benzoborinine]
• PubChem CID: 155605562
• Molecular Formula: C43H29B2N
• Molecular Weight: 581.34 g/mol
• Exact Mass: 581.25
• IUPAC Name: 5',8-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-14,10'-benzo[b][1]benzoborinine]
• SMILES: c1ccc(B2c3ccccc3C3(c4ccccc42)c2ccccc2N2c4ccccc4B(c4ccccc4)c4cccc3c42)cc1
• InChI: InChI=1S/C43H29B2N/c1-3-16-30(17-4-1)44-36-24-10-7-20-32(36)43(33-21-8-11-25-37(33)44)34-22-9-13-28-40(34)46-41-29-14-12-26-38(41)45(31-18-5-2-6-19-31)39-27-15-23-35(43)42(39)46/h1-29H
• InChIKey: SOSHRKPWGAHCPG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.34
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5',8-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-14,10'-benzo[b][1]benzoborinine]?

The IUPAC name of 5',8-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-14,10'-benzo[b][1]benzoborinine] (CID 155605562) is 5',8-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-14,10'-benzo[b][1]benzoborinine].

What is the SMILES notation for 5',8-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-14,10'-benzo[b][1]benzoborinine]?

The canonical SMILES for 5',8-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-14,10'-benzo[b][1]benzoborinine] is c1ccc(B2c3ccccc3C3(c4ccccc42)c2ccccc2N2c4ccccc4B(c4ccccc4)c4cccc3c42)cc1.

What is the InChIKey of 5',8-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-14,10'-benzo[b][1]benzoborinine]?

The InChIKey is SOSHRKPWGAHCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29B2N/c1-3-16-30(17-4-1)44-36-24-10-7-20-32(36)43(33-21-8-11-25-37(33)44)34-22-9-13-28-40(34)46-41-29-14-12-26-38(41)45(31-18-5-2-6-19-31)39-27-15-23-35(43)42(39)46/h1-29H.

What are the key properties of 5',8-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-14,10'-benzo[b][1]benzoborinine]?

5',8-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-14,10'-benzo[b][1]benzoborinine] has a molecular weight of 581.34 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5',8-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-14,10'-benzo[b][1]benzoborinine] is sourced from PubChem (CID 155605562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).